===================================================================================

=
Title mn o4 sr2

Lattice type I
Space group name I 4/m m m
Space group number 139
Setting number 1

Lattice parameters

a b c alpha beta gamma

3.78700 3.78700 12.49600 90.0000 90.0000 90.0000

Unit-cell volume = 179.209746 Å^3

Structure parameters

x y z Occ. B Site
Sym.
1 Sr Sr1 0.00000 0.00000 0.35600 1.000 1.000 4e
4mm
2 Mn Mn1 0.00000 0.00000 0.00000 1.000 1.000 2a
4/mmm
3 O O1 0.00000 0.50000 0.00000 1.000 1.000 4c
mmm .
4 O O2 0.00000 0.00000 0.15700 1.000 1.000 4e
4mm
===================================================================================
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Number of polygons and unique vertices on isosurface = 0 (0)

89 atoms, 144 bonds, 19 polyhedra; CPU time = 10 ms

POLYHEDRON:
2 Mn1 Mn 0.00000 0.00000 1.00000 ( 0, 0, 1)+ x, y, z
----------------------------------------------------------------------------
3 O1 O -0.50000 0.00000 1.00000 ( 0, 0, 1)+ -y, x, z
3 O1 O 0.00000 -0.50000 1.00000 ( 0,-1, 1)+ x, y, z
4 O2 O 0.00000 0.00000 0.84300 ( 0, 0, 1)+ -x, -y, -z
4 O2 O 0.00000 0.00000 1.15700 ( 0, 0, 1)+ x, y, z
3 O1 O 0.00000 0.50000 1.00000 ( 0, 0, 1)+ x, y, z
3 O1 O 0.50000 0.00000 1.00000 ( 1, 0, 1)+ -y, x, z
----------------------------------------------------------------------------

l(Mn1-O1) = 1.89350(0) Å
l(Mn1-O1) = 1.89350(0) Å
l(Mn1-O2) = 1.96187(0) Å
l(Mn1-O2) = 1.96187(0) Å
l(Mn1-O1) = 1.89350(0) Å
l(Mn1-O1) = 1.89350(0) Å
---------------------------------------
Average bond length = 1.9163 Å
Polyhedral volume = 9.3786 Å^3
Distortion index (bond length) = 0.01586
Quadratic elongation = 1.0006
Effective coordination number = 5.9412
Charge distribution
----------------------------------------------------------------------------
delta_q: Fraction of the charge received by the ion
Q: Total charge received by the ion
q: Formal charge (oxidation number)
----------------------------------------------------------------------------
x y z delta_q Q q
3 O1 O -0.50000 0.00000 1.00000 0.714 -2.353 -2.000
3 O1 O 0.00000 -0.50000 1.00000 0.714 -2.353 -2.000
4 O2 O 0.00000 0.00000 0.84300 0.571 -1.647 -2.000
4 O2 O 0.00000 0.00000 1.15700 0.571 -1.647 -2.000
3 O1 O 0.00000 0.50000 1.00000 0.714 -2.353 -2.000
3 O1 O 0.50000 0.00000 1.00000 0.714 -2.353 -2.000
----------------------------------------------------------------------------
2 Mn1 Mn 0.00000 0.00000 1.00000 3.816 4.000

Input a bond valence parameter: 1.753000

Bond valence of O1: -0.684046
Bond valence of O1: -0.684046
Bond valence of O2: -0.568634
Bond valence of O2: -0.568634
Bond valence of O1: -0.684046
Bond valence of O1: -0.684046
Bond valence sum = 3.873
Oxidation state of the cation: +4
Expected bond length = 1.903 Å

POLYHEDRON:
1 Sr1 Sr 1.00000 0.00000 0.35600 ( 1, 0, 0)+ x, y, z
----------------------------------------------------------------------------
4 O2 O 0.50000 -0.50000 0.34300 ( 0,-1, 0)+ -x+1/2, -y+1/2, -z+1/2
3 O1 O 0.50000 0.00000 0.50000 ( 0,-1, 0)+ x+1/2, y+1/2, z+1/2
4 O2 O 0.50000 0.50000 0.34300 ( 0, 0, 0)+ -x+1/2, -y+1/2, -z+1/2
3 O1 O 1.00000 -0.50000 0.50000 ( 1,-1, 0)+ -y+1/2, x+1/2, z+1/2
4 O2 O 1.00000 0.00000 0.15700 ( 1, 0, 0)+ x, y, z
3 O1 O 1.00000 0.50000 0.50000 ( 1, 0, 0)+ -y+1/2, x+1/2, z+1/2
4 O2 O 1.50000 -0.50000 0.34300 ( 1,-1, 0)+ -x+1/2, -y+1/2, -z+1/2
3 O1 O 1.50000 0.00000 0.50000 ( 1,-1, 0)+ x+1/2, y+1/2, z+1/2
4 O2 O 1.50000 0.50000 0.34300 ( 1, 0, 0)+ -x+1/2, -y+1/2, -z+1/2
----------------------------------------------------------------------------

l(Sr1-O2) = 2.68274(0) Å
l(Sr1-O1) = 2.61214(0) Å
l(Sr1-O2) = 2.68274(0) Å
l(Sr1-O1) = 2.61214(0) Å
l(Sr1-O2) = 2.48670(0) Å
l(Sr1-O1) = 2.61214(0) Å
l(Sr1-O2) = 2.68274(0) Å
l(Sr1-O1) = 2.61214(0) Å
l(Sr1-O2) = 2.68274(0) Å
---------------------------------------
Average bond length = 2.6296 Å
Polyhedral volume = 34.5576 Å^3
Distortion index (bond length) = 0.01797
Effective coordination number = 8.7657

Charge distribution
----------------------------------------------------------------------------
delta_q: Fraction of the charge received by the ion
Q: Total charge received by the ion
q: Formal charge (oxidation number)
----------------------------------------------------------------------------
x y z delta_q Q q
4 O2 O 0.50000 -0.50000 0.34300 0.195 -1.647 -2.000
3 O1 O 0.50000 0.00000 0.50000 0.231 -2.353 -2.000
4 O2 O 0.50000 0.50000 0.34300 0.195 -1.647 -2.000
3 O1 O 1.00000 -0.50000 0.50000 0.231 -2.353 -2.000
4 O2 O 1.00000 0.00000 0.15700 0.297 -1.647 -2.000
3 O1 O 1.00000 0.50000 0.50000 0.231 -2.353 -2.000
4 O2 O 1.50000 -0.50000 0.34300 0.195 -1.647 -2.000
3 O1 O 1.50000 0.00000 0.50000 0.231 -2.353 -2.000
4 O2 O 1.50000 0.50000 0.34300 0.195 -1.647 -2.000
----------------------------------------------------------------------------
1 Sr1 Sr 1.00000 0.00000 0.35600 2.092 2.000

Input a bond valence parameter: 2.118000

Bond valence of O2: -0.217335
Bond valence of O1: -0.263024
Bond valence of O2: -0.217335
Bond valence of O1: -0.263024
Bond valence of O2: -0.36917
Bond valence of O1: -0.263024
Bond valence of O2: -0.217335
Bond valence of O1: -0.263024
Bond valence of O2: -0.217335
Bond valence sum = 2.291
Oxidation state of the cation: +2
Expected bond length = 2.675 Å