L. A. H A R R I S A N D H. L.

Y A K E L 301

Groups about Be(III), Be(IV), and Be(V) atoms are

the final bits of inter-rod 'glue' encountered along (111 )
directions before diverging rods leave large (5.4 ~ dia-
meter) holes centered at sites such as 0, 0, 0 and 1, 1, 1.
Some indication of the manner in which these groups
interlock with the rod structure may be seen in Fig. 4.
Hole configuration
The large inter-rod holes are relatively isolated from
one another. They are surrounded by the square bases
of Ca(II)O6 groups in (100) directions, by the prism
sides of Ca(I)O8 groups in (110) directions, and by
triangular faces of Be(IV)O4 and Be(V)O3 groups in
(111) directions. The shortest path between them is
through a Ca(I)O8 group; a more devious path lies
through a Be(V)O3 group, into a ¼, 3, 4-Ipocket, and into
an adjoining large hole through another Be(V)O3 group.
Structural obstacles along either path would seem to
dictate low interhole diffusion rates for large guest
atoms or molecules. This has been tentatively verified
by repeated failures in attempts to introduce argon
into the holes by treating calcium beryllate in a 2400-
lb.in -2 argon atmosphere at 500 to 550°C for periods
up to 18 hr. Diffusion rates may be higher for small
atoms or molecules (He or H2), and the possible en-
trapment of guest atoms during formation of calcium
beryllate is worth investigation.
The authors are indebted to R.A.Potter of the
Metals and Ceramics Division of the Oak Ridge Nat-
ional Laboratory for his aid in obtaining single crystals
of calcium beryllate and to H.A. Levy and R. D. Ellison
of the Chemistry Division for their assistance in pro-
gramming calculations. We also thank G.W. Clark of the
Metals and Ceramics Division who provided facilities
for and participated in the gas-entrapment experiments.
References
ADER, M. & BINGLE,J. (1956). Argonne National Labor-
atory, Chemical Engineering Div. Quart. Progr. Rep.
April-Juni, p. 106.
BUSING, W. R., MARTIN, K. O. & LEVY, H. A. (1962). A
Fortran Crystallographic Least-Squares Program. Oak
Ridge National Laboratory, Tennessee. ORNL TM-305.
BUSING, W. R., MARTIN, K. O. & LEVY, H. A. (1964). A
Fortran Crystallographic Function and Error Program.
Oak Ridge National Laboratory, Tennessee. ORNL
TM-306.
CROMER,D. T. & WABER,J. T. (1964). Los Alamos Scientific
Laboratory, New Mexico. LA-3056.
FARRELL, E. F., FANG, J. H. & NEWNHAM,R. E. (1963).
Amer. Min. 48, 804.
HARRIS, L. A., POTTER,R. A. & YAKEL,H. L. (1962). Acta
Cryst. 15, 615.
HOWELLS, E. R., PHILLIPS, D. C. & ROGERS, D. (1949).
Research, 2, 338.
HOWELLS,E. R., PHILLIPS,D. C. & ROGERS,D. (1950). Acta
Cryst. 3, 210.
HUGHES, E. W. (1941). J. Amer. Chem. Soc. 63, 1737.
International Tables for X-ray Crystallography (1962). Vol.
III. Birmingham: Kynoch Press.
MAREZIO, M., PLETTINGER, H. A. & ZACHARIASEN,W. H.
(1963). Acta Cryst. 16, 390.
PAULING, L. • SHAPPELL, M. D. (1930). Z. Kristallogr. 75,
128.
PAVLOV, P. V. & BELOV, N. V. (1960). Soviet Phys., Cryst-
allography, 4, 300.
POTTER, R. A. & HARRIS,L. A. (1962). J. Amer. Ceram. Soc.
45, 615.
SMITH, D. K., NEWr,,IRK, H. W. & KAHN, J. S. (1964).
J. Eleetrochem. Soe. 111, 78.
SMITH, D. K., CLINE, C. F. & AUSTERMAN, S. B. (1964).
U.C.R.L. 7539, Rev. 1.
WARREN, B. E. (1930). Z. Kristallogr. 74, 131.
WILSON, A. J. C. (1942). Nature, Lond. 150, 152.

Acta Cryst. (1966). 20, 301

The Crystal Structure of Bavenite
BY E. CANNILLO AND A. CODA
Sez. V1 del Centro di Cristallografia del C.N.R., Istituto di Mineralogia dell'Universitgt di Pavia, Italy
AND G. FAGNANI*
lstituto di Mineralogia dell' Universitgt di Milano, Italy
(Received 17 May 1965)
Bavenite, a silicate containing aluminum, beryllium, calcium and hydrogen, is orthorhombic, with
space group Cmcm, Z = 4, a = 23.19, b = 5-005, c = 19.39/~. Its crystal structure has been solved from a
three-dimensional Patterson synthesis. Final bond lengths and angles were determined from coordin-
ates obtained by the least-squares method applied to three-dimensional data (final over-all R value:
6.6 %). Bavenite displays a framework-like structure in which the dominant motif is a fourfold chain of
linked tetrahedra running parallel to b. The diadochy between aluminum, tetrahedrally coordinated,
and beryllium is discussed. The positions of the hydrogen atoms have been determined and an im-
proved chemical formula has been derived, i.e. Ca4(BeOH)2+xA12_xSi9026_x, where 0.10 <x <0.84.
Introduction vironment. After some discussion it has been recog-
Bavenite is a silicate containing aluminum, beryllium nized as orthorhombic. Its probable space group is
and calcium, always found in a tardomagmatic en- reported as Cmcm and slightly varying lattice constants
* G.F. carried out the differential thermal analysis of bav- have been found by different authors who handled
enite, contributing to the arrangement of the chemical formula, different specimens (Berry, 1963). It often occurs in
302 THE CRYSTAL STRUCTURE
plates normal to [100], elongated following [010], very
narrow in the [001] direction. The cleavages are {001}
very good, {100} good. The chemical analyses were
discussed by Berry (1963), who suggested
HxCa4Be2+xA12-xSigO27 • nH20
(0.10<x<0.84; n--1.08)
as the correct chemical formula.
Experimental
Chemical formula
One of us (G.F.) carried out a differential thermal
analysis of bavenite. This showed that the latter loses
water only at 950 ° with decomposition, and the chem-
ical formula can therefore perhaps better be written
H2+z,CaaBez+xAlz-xSig028 (0.10 < x < 0.84).
The reported chemical formula, with this minor var-
iation, was assumed to be correct, without making a
new analysis; the results of the crystal structure de-
termination were consistent with all the assumptions
made. Our specimens from Baveno had an atomic ratio
A I : B e ~ 1.9:2.1.
Lattice constants
The lattice constants were determined at room tem-
perature by measuring the 20-values of appropriate re-
flexions for each of the constants to be determined, and
extrapolating the corresponding interplanar distances,
[ cos2 0 cos2 0 )
plotted a g a i n s t ½ \ ~ + 0 _' to 2 0 = 1 8 0 °.
The measurements were made with a Wooster single-
crystal diffractometer. The values so obtained are as
follows"
a=23.19 + 0.02 ./~
b = 5.005 _+0.009
c = 19.39 +_0.02
U = 2250.5 A 3
Space group" Cmcm; Z = 4 .
Recording of intensities
An approximate crystal structure was determined
from Weissenberg and precession intensities from two
crystals not very suitable for refinement work; actually
the Patterson and first Fourier maps were accomplished
with the use of this first recording. When a better
bavenite specimen became available, a new and more
accurate recording of intensities was made for refine-
ment purposes. The following discussion is concerned
with this latter recording.
The specimen was a narrow plate elongated in the b
direction. Its dimensions along a and e were respect-
ively 0.065 mm and 0.049 mm.
The crystal was mounted about the b axis, and Weis-
senberg equi-inclination integrating and non-integrat-
ing photographs were obtained for reciprocal lattice
levels from k = 0 to k =4, using nickel-filtered copper
OF B A V E N I T E
radiation and the multiple-film technique. The inte-
gration range was adjusted to correct for the spot con-
traction at the higher levels; this correction did not
cover a few reflexions elongated rather than contracted
on the side of the 'contraction effect' (130, 131, 240,
241,041).
A total of 1162 independent reflexions out of the
1361 present in the Cu Kel limiting sphere (85Yo) was
inspected; 66 did not give observable blackening on
the films.
Measurement of the intensities
The highest intensities (Iobs>750, on the absolute
scale) were measured on the integrated films with a
Nonius microdensitometer and the lowest (one fourth
of the whole) were visually estimated by comparison
of the non-integrated spots with a calibration strip
recorded with a suitable bavenite reflexion. Only an
octant of the Cu Ka limiting sphere was examined.
Correction and scaling of intensities
The intensities were corrected for Lorentz-polariz-
ation and absorption factors, elongation of some spots,
and incipient but incomplete c q - c~z spot doubling. A
secondary extinction correction and a correction to all
the visual readings were applied at an advanced stage
of the refinement (see Refinement).
A modification of Albrecht's method (Smith, 1959)
was applied for the absorption correction; the linear
absorption coefficient of bavenite is/z = 143 cm. -1 for
Cu Kc~ and the transmission factors varied from 0.32 to
0.57. The elongation of some spots, listed above, was
corrected approximately by an estimate of the relative
areas of the spots. The correction suggested by Sakurai
(1962) was applied for the a l - e 2 splitting effect, with
the replacement of Y"for 0 (Buerger's notation) in the
interpolation formula.
The intensities for the different levels were on ap-
proximately the same scale owing to the similar expos-
ure times. At first they were separately placed upon an
absolute scale by Wilson's method; after each struc-
ture-factor calculation, the scale was improved by the
criterion SFo=ZFc, applied separately to each level.
Structure analysis
Patterson sections were computed at v=0, v=¼ and
v=~; 0nly the first is reported here (Fig.l); it is
equivalent to the section at v=½ with the origin trans-
lated by a/2 along the u axis.
A model of the arrangement of the cations was con-
structed on the basis of these considerations:
(1) Owing to the diadochy between A1 and Be, it is
very probable that the A1 atoms resemble the Be and
Si atoms in being tetrahedrally coordinated.
(2) The ratio between the numbers of tetrahedrally co-
ordinated atoms (T atoms) and the oxygen atoms is
13:28, which strongly suggests a three-dimensional
framework for bavenite.

(3) The Patterson section at v=½ shows a peak at (u, w)
= ( ~ , 0) corresponding to a distance of 3/~; this peak,
labelled P in Fig. 1 (referred to v =½), and the trans-
lation b = 5-005/~ are consistent with the existence of
pyroxene-like chains along [010] with T atoms lying
on the plane (001).
(4) The very short b unit translation forbids super-
impositions of atoms along [010] in one unit cell, and
greatly limits the possibilities of multiple occupation
of special positions.
(5) The Patterson section at v = 0 is a Harker section
(Fig. 1); in particular, since the maximum Ms with co-
ordinates (u0, w0) related to those of ME (u0, 0) and M3
(0, w0), is very high, it is probably due to Ca-Ca dis-
tances, with u0 =2Xca and w0 = ½ - 2 z c a .
(6) Many maxima of the above Patterson section can
be arranged in pairs pseudo-centrosymmetrically with
0 P
0 1 2A
1 f I
Fig. 1. Patterson section normal to [010]; v--0. Contours are
drawn at equal but arbitrary levels of density. The Patterson
section at v=½ is obtained by translating the origin by a/2
along the u axis. M1, M2, M3: maxima related to the vectors
Ca-Ca; Ms', ME', M3"" maxima related to the preceding ones
by a pseudocenter of inversion at (u, w)= (¼, ¼); P: maximum
that is related in the section v = ½ to distances between tetra-
hedrally coordinated cations within chains running parallel
to b.
1"0
A
"E 0"5 jj~zJ
• . * • ,,
•~,
• ° e ~ .
Sin* o **
* *
.,..
2~)0 1()0
360 460 /c'10 -3
Fig.2. Plot of In IJIo against Ic. 10-3 for the 102 most intense
reflexions, before correction for the secondary extinction ef-
fect. The inclined straight line was obtained by the least-
squares method applied to the equation In Idlo=elc+e'.
It will be seen that e' is quite low; the number of reflexions
taken into considerationistherefore high enough.
E. C A N N I L L O , A. C O D A A N D G. F A G N A N I 303
respect to (u, w)= (¼, ¼). This is consistent, in this space
group, with distances between equivalent atoms at y =
¼ or y = ¼. The maxima labelled M can be correlated
in this way with those labelled M'. The y coordinates
of the calcium atoms are therefore probably near to
¼ and ¼.
The construction of the model started from the
calcium atoms which were arranged in general pos-
itions as suggested by (5) and (6), and with four equiv-
alent silicon atoms disposed at (c) (International Tables
notation), with symmetry ram, this last requirement be-
ing imposed by the fact that the unit cell contains 36
silicon atoms, while the multiplicities of the general
positions are 16 and those of the special positions are
8 and 4. These were labelled T(1). In Fig. 3(f) one six-
teenth of the unit cell is roughly schematized to show
the only symmetry elements of interest in this discus-
sion. In accordance with (2), T(2) and T(3) were placed
on mirror planes at (g) and (f) respectively; testing of
the distances Ca-T(1), Ca-T(3) and Ca-T(2) on the
Patterson sections was successful for the first two, but
negative for Ca-T(2), suggesting therefore that T(2)=
Be. Following (4), the positions on the mirror planes
were considered to be fully occupied and those on bin-
ary axes were first tested seeking for distances between
Ca and T atoms on diads; so T(4) and T(5) were found
at y = 0 and y = ½ respectively, or vice versa, developing
a chain'along [010] as stated in (3). Following (4) again,
the remaining sixteen T atoms should lie on a general
position, T(6), whose coordinates are suggested by Fig.
3(f) in view of completing the connection of the T
atoms in a six-membered ring. T(6) is near to the b-
glide plane, so developing a new chain along [010] sim-
ilar to that just described.
The correctness of the model was well verified by an
electron density projection along [010] performed with
the signs given by the cations only; it gave the approx-
imate x and z oxygen coordinates. The approximate
y coordinates of the T atoms were established during
the search for the C a - T vectors on the Patterson sect-
ions and by spatial considerations. Those of the oxygen
atoms were found paying attention to the tetrahedral
coordination of the T atoms and to the connection
between these tetrahedra and the calcium coordination
polyhedron, which must comply with the third Paul-
ing's rule.
A structure factor calculation with the above co-
ordinates gave an overall R value of 0.30 ( R =
SllFol- lFell/SlFol).
NO EXTINCTION ~
Refinement and assessment of accuracy
The method of least squares was applied in order to
minimize the unweighted differences Fo-Ft. The calc-
ulations were carried out on an Elea 6001 digital com-
puter with a program that takes into account the full
matrix; the structure factors were derived starting from
the atomic scattering factors obtained from Moore's
(1963) constants. At first six cycles were accomplished
304 THE CRYSTAL STRUCTURE OF BAVENITE

assuming an isotropic temperature factor for each
atom; the progress of the refinement was indicated by
a fall in the R value from 0.300 to 0.099.
At this stage the Fo's corresponding to the visual
readings were separately compared with the Fc's and
a n o v e r e s t i m a t i n g factor o f 1-22 was f o u n d ; since this
v a l u e a p p e a r e d to be i n d e p e n d e n t o f the level u n d e r
consideration, it was explained as a systematic error
in the scaling between the integrated and the non-
integrated films, and its reciprocal was applied as a cor-
rection to all the visual readings.
Moreover a plot of In Ic/Io against Ic for the 102
m o s t intense reflexions p o i n t e d o u t a c o n s p i c u o u s sec-
o n d a r y e x t i n c t i o n effect (Fig.2). A search for correl-

T a b l e 1. Atomic coordinates and their standard deviations

(fractional standard deviations in parentheses)
Atom x/a y/b z/c a(x) a(y) a(z)
Ca 0.0842(1) 0.2425(4) 0.1524(1) 0.0023 A 0-0020/~ 0.0019 A
T(1) 0.0000 0.7802(5) 0.2500 0.0025
T(2) = Be 0.1252(4) 0.8218(25) 0.2500 0.0093 0.0125
T(3) 0-0000 0.7227(5) 0.1047(1 ) 0-0025 0"0019
T(4) = AI 0.0958(1) 0"5000 0"0000 0"0023
T(5) 0"1704(1) 0"0000 0"0000 0.0023
T(6) 0"2141(1) 0"8539(5) 0-1428(1) 0.0023 0"0025 0.0019
0(1) 0.0000 0"5769(11) 0.1830(2) 0"0055 0"0039
0(2) 0.0000 0"0302(10) 0.1139(2) 0"0050 0"0039
o(3) 0.0572(2) 0.5976(14) 0.0718(2) 0"0046 0.0070 0"0039
0(4) 0.1314(2) 0.2298(13) 0"0361(2) 0"0046 0"0065 0.0039
0(5) 0.2081(2) 0-8636(13) 0"0598(2) 0.0046 0-0065 0-0039
0(6) 0.2337(2) 0"5575(12) 0"1646(2) 0.0046 0.0060 0.0039
0(7) 0.1547(2) 0.9245(12) 0-1799(2) 0.0046 0.0060 0.0039
0(8) 0-1211 (2) 0.4868(13) 0"2500 0.0046 0.0065
o(9) 0.0586(2) 0.9504(12) 0.2500 0-0046 0-0060
, i ,
- • Aa(ll) :--:
,.: Aa (i)i < :.:
2b
o

-f
Ac(ll)
[
I
Ac(I)
i
: ,<,

;A IA
---i C

(a)
(b) T~'a.~= .&t T(5) (c)
a/2 1
--~ _y=oJ2
i a

3)
0(6)

1A
----4

(d) (e) (f)

Fig. 3. The crystal structure of bavenite. (a) Projection along b of the whole unit cell and its surroundings. (b) and (c) Projections
along a of cell slabs defined by Aa(II) and Aa(I) respectively; note the lengths of the projection sides. (d) and (e) Projections
along e of cell slabs defined by Ac(I) and Ac(II) respectively; note the lengths of the projection sides. (f) Projection of one
sixteenth of the unit cell and key to the identification of the atoms; the symmetry elements of interest are roughly schematized.
 E. C A N N I L L O , A. C O D A AND G. F A G N A N I 305

ation between this effect and the 0 angle or the crystal anisotropic thermal parameters are shown in Table 2.
shape (Hamilton, 1957) did not give significant results. The observed and calculated structure factors are com-
A linear relation between In Ie/lo and Ic was assumed pared in Table 3.
and a least-squares secondary extinction coefficient Discussion
derived. This was applied as a correction to all the
Fo's through the formula (Fo)corr=(Fo)ext. exp (½elc), Interatomic distances and angles are presented in
where e = 2 . 4 7 . 1 0 -6. Table 4, as well as their standard deviations ( A h m e d
The above corrections lowered the R value to 0.074. & Cruickshank, 1953; Darlow, 1960). Reference has
Two anisotropic least-squares cycles followed. At this to be made to Fig. 3(f) in order to identify the labelled
point the refinement was considered complete. The atoms.
final R value for 1162 Fhkt reflexions, including the un-
observed ones, was 0.066. Identification of the tetrahedral cations
The atomic parameters and their standard devi- T(1), T(3), T(5) and T(6) were readily identified as
ations (Cruickshank, 1949) are listed in Table 1. The silicon atoms, on the basis of their average distances
from the surrounding oxygen atoms (1.626, 1.608, 1.613
Table 2. Analys& of an&otropic thermal parameters: and 1.614A respectively) and of their numbers of
root mean square thermal vibrations along the ellipsoid electrons, which were estimated to be approximately
axes (A), magnitudes of the principal axes (]~z) and 12.1, 11.3, 12.2 and 11.8 by integration of the three-
angles (°) between the crystallographic axes and the dimensional Fourier maxima. T(2) has about 1.8 elec-
principal axes of the vibration ellipsoids trons and was therefore identified as beryllium; the
Atom r.m.s. B; c~ fl 7 average T(2)-O distance (1.641 A) is consistent with
Ca 0.12 1.08 0 90 90 this assumption. Finally, the average T(4)-O distance
0.15 1.70 90 7 83
0.11 0.89 90 83 173 (1.729 A) was decisive for recognizing T(4) as alum-
T(1) 0.10 0"75 90 90 0 i n u m ; this atom had 11.2 electrons.
0.12 1"17 90 0 90
0"07 0"43 0 90 90 Distances and coordination polyhedra
T(2)=Be 0.12 1.05 112 22 90
0"16 2.07 22 68 90 The A1-O distances are r e m a r k a b l y short; the A1-Be
0-11 0.90 90 90 0 diadochy can account in part for this feature, as the
T(3) 0-10 0.86 0 90 90 Be:A1 ratio slightly exceeds the theoretical ratio of 1 : 1.
0"13 1.36 90 0 90
0"09 0.60 90 90 0 The T - O distances of the tetrahedra T(2) ( = Be) and
T(4) = AI 0"10 0.86 0 90 90 T(3) ( = Si) are somewhat irregular; attention has to
0.13 1"28 90 2 88 be paid to the fact that both these tetrahedra cor-
0.10 0.75 90 88 178 respond to the only interruptions in the three-dim-
T(5) 0.09 0.64 0 90 90
0.14 1.47 90 3 87 ensional framework of tetrahedra, on 0(8) and 0(2)
0.09 0.60 90 87 177 respectively [Fig. 3(f)]. The distance T(2)-O(8) is quite
T(6) 0.09 0"64 6 84 90 long, while the distance T(3)-O(2) is shorter than any
0.12 1"10 96 6 90 other T - O distance. According to the chemical formula
0"09 0"60 90 90 0
O(1) 0.10 0.85 90 55 145 suggested by Berry, one atom of hydrogen accompanies
0.13 1-29 0 90 90 every atom of beryllium, and it is likely to be linked to
0"08 0.56 90 35 55 O(8), since without the hydrogen, this would point
0(2) 0.13 1"29 0 90 90 towards an empty d o m a i n and would have a lower co-
0"15 1.90 90 0 90
0.11 1.05 90 90 0 ordination n u m b e r than the other oxygen atoms of this
0(3) 0.14 1.56 132 57 121 tetrahedron. It is true that these last features are the
0.16 2.04 57 34 80 same for 0(2) relatively to T(3); however, one atom of
0.10 0"82 121 80 33 hydrogen linked to 0(2) would increase the positive
0(4) 0-12 1.18 137 52 106
0.15 1.71 58 38 71 charge around the latter excessively (Table 5), which
0.11 0.95 65 85 154 is not consistent at all with the noticeable shortness of
0(5) 0"12 1"07 113 70 31 the distances of 0(2) from the positive atoms linked to
0.14 1"60 65 27 99 it, i.e. T(3) and Ca.
0-11 0.94 145 73 119
0(6) 0.11 1.04 120 75 146 C a - O distances are shown in Table 4 in order of
0.15 1.68 93 19 71 increasing length. The six shortest C a - O distances vary
0.10 0"80 30 79 118 between 2.34 and 2.51A; the next longest distance,
0(7) 0.12 1.06 41 87 49 Ca-O(1), differs from the preceding one by nearly
0-13 1.43 110 28 72
0-11 0.96 56 62 133 0.13 A. There is a weak electrostatic interaction between
0(8) 0"13 1.31 107 17 90 Ca and O(1) because O(1) is screened by the other oxy-
0.14 1"50 90 90 0 gen atoms. Therefore the coordination n u m b e r of
0.10 0-82 17 73 90 calcium can be taken as 6, excluding O(1), or as 6 + 1.
0(9) 0.11 0.94 85 4 90
0.12 1-20 90 90 0 Its coordination polyhedron resembles a trigonal prism
0"09 0"64 175 85 90 with bases 0 ( 2 ) 0 ( 3 ) 0 ( 4 ) and O(7)O(8)O(9), but it is
306 T H E C R Y S T A L S T R U C T U R E O F B A V E N I T E

Table 3. Structure factors of bavenite

Reflcxions marked with a dot were unobservably weak; in this case Fobs dcrivcs from 0"5 l,~n.
Some reflexions arc not tabulated here; they are 11 reflcxions cut off at high 0 angles, and 10 rcflexions trapped by thc direct
beam stop. Furthermore the 127 hSl and 51 hOl reflcxions, out o f the equiinclination rangc, are not taken into considcration.
k i I01~O 10?0 k 1 10?0 107C t- 1 IO~0 10?C k I 1070 IOPC I 10~O lOPC k I 10?0 IOFC k I 1OF0 I ~ C k I 10F0 I07 C k 1 I0~O I07C k i 10?0 tOY0

Ok]. 4 9 625 643 0 16 41. 105 2 23 285 314- 6 1045 1039 . . . . . . 8 79-44 314 28 . . . . . . . . . 39- ~ ' ~ 6. . . . . ~ 2 515 489
IO 1239 1167 2 16 1437 1477- 0 24 133 136 7881 .... ~I I~ . . . . . . . ) ........ 8 . . . . 58- 13 477 425~- ~ 65-
O4 ~ 385 360-- 2 10 374 33J 416 82 96 3 71250 1325 I 467 482 4 133 155 2 18 605 330- 16 30" 3 351 313

4 2278
306 172-
339
41010901124-
211472429
2 17303323
417162 203-
7 Ic 1 3 88 705 687_ , 1 8
986 1050- 19326345
21. 3~- o 66
2 692710-
230
.2 ~19
206946o0-
25 . . . . . . .
118100103-
3, 19 . . . .
3 4287
6] . 6 -
295
: , 6,, 56. . . . . 32, 283 o,8 ,, 58 0 454 ]61 3 9 851 848 319283 236- 4 6 7 1 8 703- 155 451416
236216- 012724691 18244 274- 018431954 49t 499 1 20 2 7 9 2 9 2 - 2 720823:1 17 k i 2O k I 3 838754-
:,827 =6- ~ . . . . 99 ,o24- ,,8 2,9 234 110531138 10 1300 1337- , ~ 168 179 o' 87 35. I ~ 271405
29432848 12 75 34- 19 766 713- 11840 ~ 0 9 - 3 10 948 985 650 597- 53 - 01027972- 00498 453 ~ 107 96-
44910880 21312541217 419 63 79 2 994 970 11296 289- 1 2 2 6 2 8 625- 2 8 1 2 4 0 1 3 2 1 - 0 1 4 0 8 1446 2 0 296 334 ; 1290 1226-
, ~ 28, 2,. O4,3 1,0 1,9_ o~ 2,o 238- 691 734 ] 11 108 105- 4 8 118142- 114371405 4 0 333 256- 3 912 801
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 E. C A N N I L L O , A. C O D A A N D G. F A G N A N I 307

notably twisted and distorted. It shares no edge with
silicon tetrahedra; it shares one edge [O(7)O(9)=2.61
A] with the beryllium tetrahedron, a second [0(3)0(4)
=2.61 A] with the aluminum tetrahedron, and a third
[0(8)0(9) = 3.05 A] with another calcium polyhedron.
Moreover it shares only corners [O(2), O(3), O(4), 0(7)
and 0(9)] with five silicon tetrahedra, one [0(8)] with
a beryllium tetrahedron and one [0(2)] with a calcium
polyhedron.
Although bavenite is a calcium silicate, it does not
belong to the class of silicates named second 'chapter'
by Belov (1961). In fact the calcium coordination poly-
hedron is not an octahedron, and the lengths of its
edges vary over a large interval, approximately between
2.5 and 4.5 A. Occasionally 'diortho groups' (Si2076-)
adapt themselves to the larger edges, but in a random
way. Here the flexibility of the silicate chains, claimed
by Belov, is not sufficient to allow calcium to assume
a regular octahedral coordination.

Table 4. Interatomic distances (A), angles (°) and their standard deviations (in brackets)
The distances and angles preceded by an asterisk occur twice

Atoms Bond length Mean Atoms Angle Mean

T(1)O(1) * 1.650(5) O(1)T(1)O(9) ** 109.1(1)
T(1)O(9) * 1.603(5) 1.626 O(1)T(1)O(I') 103.9(5)
O(9) T(1)O(9') 115.8(6) 109.4
T(2)O(7) * 1.606(7) O(7)T(2)O(8) * 110.1(5)
T(2)O(8) 1.679(14) O(7) T(2)O(9) * 105-7(5)
T(2)O(9) 1.673(11) 1.641 O(8) T(2)O(9) 109.4(6)
O(7) T(2)O(7') 115.6(1.4) 109.4
T(3)O(1) 1.684(4) O(1)T(3)O(3) * 100.9(2)
T(3)O(3) 1.599(5) 0(3) T(3)O(Y) 112.1(6)]
T(3)O(2) * 1.549(5) 1.608 O(2)T(3)O(3) * 115.8(3)]
O(1)T(3)O(2) 109.1(3)] 109.1
T(4)O(3) * 1.725(4) O(3)T(4)O(4) * 98.2(2)]
T(4)O(4) * 1.732(6) 1.729 O(4) T(4)O(4') 123-1(5)
0(3) T(4)O(3') 117.5(5)]
O(3) T(4)O(4') * 110.6(3) 109.7
T(5)O(4) * 1.621(5) O(4)T(5)O(4') 112.2(6)
T(5)O(5) * 1.604(4) 1.613 O(5)T(5)O(5') 114.0(5)
O(4) T(5)O(5) * 107.1(2)
O(4) T(5)O(5') * 108.4(2) 109.5
T(6) O(6) 1.608(6) 0(5) T(6)O(6) 108.3(3)
T(6) O(6') 1.638(6) 0(5) T(6)O(6") 107.6(3)
T(6)O(5) 1.616(4) 0(5) T(6)O(7) 111.6(3)
T(6)O(7) 1.593(5) 1.614 O(6) T(6)O(6') 107.3(6)
0(6) T(6)O(7) 109-3(3)
O(6) T(6)O(7') 112.6(3) 109.5
Ca 0(7) 2.343(6)
Ca 0(2) 2.344(3)
Ca 0(8) 2.410(4)
Ca 0(3) 2.448(6)
Ca 0(9) 2.463(4)
Ca 0(4) 2.507(4)
Ca O(1) 2.639(4)
Ca 0(6) 3.816(6)
Ca 0(5) 3.882(6)
T(1)O(1)T(3) 116.3(3)
Ca 0(2) Ca' 112.7(4)
Ca 0(2) T(3) * 105.4(3)
T(3)O(3)T(4) 149.6(3)
Ca O(3) T(4) 100-2(3)
Ca O(3) T(3) 104"0(2)
T(4)O(4) T(5) 130"2(2)
T(4)O(4)Ca 97"8(2)
T(5)O(4)Ca 130"5(3)
T(5)O(5) T(6) 141 "2(4)
T(6)O(6) T(6') 135.6(6)
T(6)O(7) T(2) 132"8(5)
Ca O(7) T(2) 96.5(4)
Ca O(7) T(6) 130.6(3)
Ca O(8)Ca" 103.5(5)
Ca O(8) T(2) * 121.8(2)
Ca O(9)Ca' 100.4(4)
Ca O(9) T(2) * 90.4(3)
Ca O(9)T(1) * 121.3(2)
T(1)O(9) T(2) 125.3(6)
308 THE CRYSTAL STRUCTURE
Balance of the electrostatic valences
In accordance with the suggestions made above,
Table 5 shows a balance of electrostatic valences con-
structed on the following assumptions:
(i) The coordination number of the calcium ion is six.
(ii) The hydrogen atom is linked to 0(8).
Table 5. Balance of electrostatic valences
Ca H Si Be AI Total
O(1) 2× 1 2
0(2) 2 x ~- 1 2 - ~-
0(3) ~ 1 ¼ 2 + ~-
0(4) ~r 1 ¼ 2 + i½-
0(5) 2x 1 2 clearly in Fig. 3(b) (d) and (e). Chain II is composed of
0(6) 2x 1 2
0(7) ½ 1 ½ 2 - -~-
0(8) 2x ½ 1 ½ 2+
0(9) 2 x ~- 1 -~- 2 + -16-
Although the balance is hardly satisfactory for O(2),
the Si-O and C a - O distances for this atom are found
to be by far the shortest ones in this structure; so the
figure quoted in Table 5 for 0(2) should be increased,
and this results in a satisfactory balance for this atom.
Also the Ca-O(7) distance is very short, therefore the
figure quoted for 0(7) should be increased too.
Positions of the hydrogen atoms
The hypothesis has been put forward that one hyd-
roxyl is linked to each beryllium atom, on the basis of
the chemical formula of bavenite; the oxygen involved
is assumed to be 0(8) because it corresponds to a break
in the tetrahedral framework. The satisfactory balance
of charges around 0(8) is founded on this statement
and affords a very important confirmation of the hypo-
thesis; otherwise the sum of charges around 0(8)
would have been inadmissibly low (1 + ~).
Some further evidence for this statement can be der-
ived from the final three-dimensional difference syn-
thesis, computed in the structure voids that may be
occupied by the hydrogen atoms. This synthesis shows
a maximum - the highest - with coordinates (x/a, y/b,
z/c) = (0.100, 0.267, 0.250), corresponding to an O(8)-H
distance of about 1.2 A and to an angle Be-O(8)-H of
about 112 °.
Description of the structure
Bavenite displays a type of framework unknown till
now. For descriptive purpose it is convenient to in-
clude A1 and Be in the system of linked tctrahedra;
in this way the crystal structure approaches without
reaching the rank of a tetrahedral framework. In fact
the ratio between the number of tetrahedral cations
and that of oxygen anions is 13:28; only two out of
fourteen oxygen atoms interrupt the three-dimensional
linking of tetrahedra: they are 0(2) and 0(8) and
belong to Be and T(3) respectively (the first of them is
linked to a hydrogen atom). The tetrahedra that break
the framework are disposed in a comparable way in
the structure; both have the not-linking T-O bond
nearly parallel to b and lying on a mirror plane; as a
OF B A V E N I T E
difference Be-O(8) and T(3)-O(2) have opposite dir-
ections [Fig. 3(f)].
Perhaps the main feature of this crystal structure is
a fourfold chain of tetrahedra developing along the
b axis and built up by four pyroxene-like chains con-
nected circularly between themselves. The projection
of the fourfold chain along b, that surrounds the point
of coordinates (¼, ½) [Fig.3(a)] displays circularly:
chain I,.chain II, chain I', chain II', where I and II
denote equivalent chains; I and I' are related by a diad
axis, II and II' by a b-glide plane. Chain I is built up
from equivalent tetrahedra: . . . . T(6)-O(6)-T(6) . . . . ,
that are repeated by the b-glide plane; it can be seen
the -A1-O(4)-T(5)- unit that repeats for simple trans-
lation along b; it appears in Fig. 3(b), and also in Fig.
3(d) behind chain I; in this chain the cations are all
disposed on the diads. Within the fourfold chain a ring
of six silicon atoms arises; it can be seen in Fig.3(a).
The unit translation along b, 5.005 A, is related to the
existence of these chains.
Two different fourfold chains are connected along e
through two beryllium tetrahedra as bridges, forming
a system S(1) of six-membered rings running zigzag
along b. Moreover two different fourfold chains are
connected along a through two T(3) tetrahedra as
bridges, forming a system of rings S(2) of alternately
four and eight tetrahedra running parallel to b. Each
one of these systems is cut in the middle by a mirror
plane parallel to b; the mirror planes are perpendicular
and cross in T(1).
These two systems of rings, S(1) and S(2), are con-
nected through rings of six non-equivalent tetrahedra,
shown in Fig. 3(f); the calcium atoms occupy the chan-
nels formed by them along b. Four calcium polyhedra
are interconnected, related by the mirror planes cross-
ing at T(1); no connections exist between calcium
polyhedra along b.
In this crystal structure there are no empty channels
and therefore bavenite has no zeolitic character; its
density is comparatively high, over 2.71 g.cm -3.
Cleavage
The {001} cleavage is very good and can readily be
explained from consideration of Fig. 3(a). A plane z/c
~_½ [approximately between the z coordinates of 0(7)
and 0(8)] cuts a minimum number of Si-O-Si bonds,
no Ca-O bonds and many Be-O bonds, The good
{100} cleavage can be explained in a similar way.
Diadochy between the tetrahedral cations
The numbers of beryllium and aluminum atoms in
the chemical formula of the specimen available to us
are nearly integers - with a small excess of beryllium
and a corresponding defect of aluminum; moreover,
according to this structure analysis, A1 and Be occupy
independent positions in the unit cell. Thus a conclus-
ive discussion of the Be-AI diadochy is not possible
here. The excess of beryllium can enter the position
 E. C A N N I L L O , A. C O D A A N D G. F A G N A N I 309

T(4): some evidence arises from the short average
A1-O distance. The specimens richer in beryllium have
about one half of the aluminum replaced by beryllium;
this substitution does not result in a variation of the
electrostatic field around the oxygen atoms involved,
0(3) and O(4), only if the hydrogen that accompanies
beryllium distributes itself statistically between them.
There is also much room around 0(2) suitable for
occupancy by hydrogen, without any need of a stat-
istical distribution among more than one position; this
could be a likely way because in many respects 0(2)
and O(8), or T(3) and Be play similar roles in the
structure, as pointed out above in this discussion. In
this case the beryllium to aluminum substitution would
result in a clear improvement of the sum of the elec-
trostatic valences around 0(2) quoted in Table 5, be-
cause the hydrogen that accompanies the beryllium
excess would add its contribution to the latter sum.
An increase of the distances T(3)-O(2) and Ca-O(2)
parallel to the increase of the beryllium to aluminum
substitution would strengthen this hypothesis, as an
evidence that the shortness of these distances is less
and less necessary to obtain the balance of the electro-
static valences around 0(2).
There is no clear evidence to choose between these
hypotheses; the diadochy could be even more com-
plicated and involve also the silicon atoms: for example,
diadochy between T(1) and A1 cannot be excluded to
a small extent, owing to the long average T(1)-O dis-
tance and to the short A1-O one. However these open
questions have been discussed here to point out that a
comparison of the structure of this bavenite with that
of a beryllium-rich one would be of interest in order
to understand the details of diadochy between the
tetrahedrally coordinated cations.
Chemical formula
The up-to-date more reasonable chemical formula
of bavenite appears to be:
Ca4(BeO H)2 +zA12-zSi9026-z,
where 0.10_<x_<0.84.
We wish to thank Professor F. Sgarlata who kindly
made available to us his program for three-dimensional
refinement by the least-squares method.
References
AHMED,F. R. & CRUICKSHANK,D. W. J. (1953). Acta Cryst.
6, 385.
BELOV, N. V. (1961). Crystal Chemistry of Large-Cation
Silicates (English translation), p. 3. New York: Con-
sultants Bureau (1964). 3.
BERRY, L. G. (1963). Amer. Min. 48, 1166.
CRUICKSI-rANK, D. W. J. (1949). Acta Cryst. 2, 65, 154.
DARLOW, S. F. (1960). Acta Cryst. 13, 683.
HAMILTON,W. C. (1957). Acta Cryst. 10, 629.
MOORE, F. H. (1963). Acta Cryst. 16, 1169.
SAKURAI, T. (1962). Acta Cryst. 15, 443.
SMITH, D. K. (1959). Acta Cryst. 12, 479.

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Acta Cryst. (1966). 20, 309

Crystal data for (-)-threo-12,13-dihydroxyoleic acid. By DAVID A. LUTZ and WILLIAM E. SCOTT, Eastern Utiliz-
ation Research and Development Division, Agricultural Research Service, U.S. Department oJ Agriculture, Philadelphia,
Pa. 19118, U.S.A.
(Received 20 August 1965)
The present study was undertaken to obtain crystal data on as follows: a = 5.05 + 0.01, b = 8.51 + 0-02, c = 44.66 + 0.05/~,
(-)-threo-12,13-dihydroxyoleic acid, C18H3404, which was U= 1920 ~3, z=4, Dz= 1.088 g.cm-3, Din= 1"085 g.cm-3;
prepared by acetolysis of the seed oil of Vernonia anthelmin- space group, P2x2121.
tica (L.) Willd. (Scott, Krewson & Riemenschneider, 1962). No further work on this compound is contemplated at
The compound was further purified [as evidenced by chem- present.
ical analysis (C 68-5, H 10-8 %) and melting point (63-
63"5°C)] and single crystals were produced by a series of The authors would like to thank Dr Thomas H. Doyne
slow crystallizations from acetone at room temperature. of Villanova University for his assistance.
Cell constants were determined from various oscillation and
Weissenberg photographs, using Cu Ke radiation (2= References
1"5418/~). The density was measured by flotation. The space
group was determined from systematic extinctions (h00, ScoTT, W. E., KREWSON,C. F. & RIEMENSCHNEIDER,R.W.
OkO and 001 absent for h, k or l odd). The crystal data are (1962), Chem. and Ind., 2038.