Analysis Results

General Information

Analysis date 2021/04/08 15:49:27

Sample name znso4.ras Measurement date 2021/04/08 15:26:50
File name znso4.ras Operator administrator
Comment

Measurement profile

4e+005

3e+005
Intensity (cps)

2e+005

1e+005

0e+000
20 40 60 80
2-theta (deg)

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Measurement conditions

X-Ray 40 kV , 15 mA Scan speed / Duration time 10.0000 deg/min

Goniometer MiniFlex 300/600 Step width 0.0500 deg
Attachment Standard Sample Holder Scan axis Theta/2-Theta
Filter None Scan range 2.0000 - 90.0000 deg
CBO selection slit - Incident slit 1.250deg
Diffrected beam mono. None Length limiting slit 10.0mm
Detector D/teX Ultra Receiving slit #1 13.0mm(Open)
Scan mode CONTINUOUS Receiving slit #2 13.0mm

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Qualitative analysis results

Phase name Formula Figure of merit Phase reg. detail DB card number

Phase name Formula Space group Phase reg. detail DB card number

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 4e+005

3e+005
Intensity (cps)

2e+005

1e+005

0e+000
20 40 60 80
2-theta (deg)

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Peak list

No. 2-theta(deg) d(ang.) Height(cps) FWHM(deg) Int. I(cps deg) Int. W(deg) Asym. factor
1 2.382(18) 37.1(3) 1374(68) 0.13(7) 312(225) 0.23(17) 0.5(3)
2 2.78(6) 31.8(7) 1311(66) 0.59(15) 1366(249) 1.0(2) 0.5(3)
3 16.359(10) 5.414(3) 2148(85) 0.20(3) 654(65) 0.30(4) 1.0(5)
4 18.4586(19) 4.8028(5) 83575(528) 0.157(7) 16684(782) 0.200(11) 1.20(14)
5 18.656(3) 4.7524(7) 130993(661) 0.140(5) 23361(813) 0.178(7) 1.20(14)
6 19.93(3) 4.452(6) 2760(96) 0.17(4) 804(60) 0.29(3) 1.0(8)
7 22.514(13) 3.946(2) 1269(65) 0.16(4) 292(42) 0.23(4) 3(6)
8 23.462(3) 3.7887(5) 39929(365) 0.151(3) 8032(53) 0.201(3) 2.2(3)
9 26.199(2) 3.3988(3) 331621(1051) 0.1472(14) 62115(300) 0.1873(15) 1.56(9)
10 26.623(2) 3.3455(3) 65418(467) 0.148(4) 12327(175) 0.188(4) 1.56(9)
11 26.974(2) 3.3028(2) 92801(556) 0.152(3) 17899(175) 0.193(3) 1.56(9)
12 29.234(3) 3.0524(3) 149958(707) 0.141(3) 27392(249) 0.183(3) 1.36(13)
13 30.39(2) 2.939(2) 987(57) 0.19(11) 370(80) 0.38(10) 3(4)
14 32.106(11) 2.7856(9) 1123(61) 0.11(3) 207(35) 0.18(4) 4(10)
15 35.054(7) 2.5578(5) 51470(414) 0.134(4) 9049(98) 0.176(3) 1.3(3)
16 35.6317(11) 2.51765(8) 161679(734) 0.1405(12) 29109(102) 0.1800(14) 1.16(4)
17 37.384(2) 2.40357(15) 11990(200) 0.164(5) 2678(39) 0.223(7) 1.08(6)
18 37.793(3) 2.3785(2) 7947(163) 0.112(7) 1220(63) 0.153(11) 1.08(6)
19 37.9769(18) 2.36739(11) 19702(256) 0.126(5) 3388(70) 0.172(6) 1.08(6)
20 38.4891(18) 2.33706(11) 45155(388) 0.144(2) 8895(55) 0.197(3) 1.08(6)
21 41.231(4) 2.18776(18) 60913(451) 0.145(5) 12202(141) 0.200(4) 1.15(12)
22 42.901(2) 2.10637(10) 33516(334) 0.134(3) 5959(90) 0.178(4) 1.20(8)
23 43.177(2) 2.09354(11) 13731(214) 0.142(7) 2583(78) 0.188(9) 1.20(8)
24 44.0746(15) 2.05298(6) 35414(344) 0.1347(18) 6034(39) 0.170(3) 1.09(5)
25 44.793(10) 2.0217(4) 4703(125) 0.115(8) 734(32) 0.156(11) 0.9(3)
26 46.1249(11) 1.96638(4) 49926(408) 0.1339(13) 8854(38) 0.177(2) 1.13(4)
27 47.002(10) 1.9317(4) 6230(144) 0.139(10) 1113(46) 0.179(11) 1.4(5)
28 47.806(2) 1.90107(8) 22544(274) 0.249(7) 6577(115) 0.292(9) 1.00(14)
29 50.368(2) 1.81023(7) 32681(330) 0.136(2) 5780(52) 0.177(3) 1.28(9)
30 50.955(10) 1.7907(3) 2751(96) 0.19(2) 596(30) 0.217(19) 0.92(16)
31 51.421(6) 1.7756(2) 5301(133) 0.144(8) 866(36) 0.163(11) 0.92(16)
32 52.812(10) 1.7321(3) 7179(155) 0.160(10) 1331(158) 0.19(3) 2.0(7)

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33 53.028(11) 1.7255(3) 3082(101) 0.18(4) 626(137) 0.20(5) 2.0(7)
34 53.860(5) 1.70081(13) 22146(272) 0.158(6) 5503(117) 0.248(8) 1.03(10)
35 54.440(6) 1.68404(18) 8700(170) 0.113(13) 1552(122) 0.178(18) 0.50(7)
36 54.7710(9) 1.67465(3) 60536(449) 0.110(5) 10489(157) 0.173(4) 0.50(7)
37 55.536(5) 1.65337(15) 26874(299) 0.155(6) 5081(106) 0.189(6) 0.70(11)
38 56.808(9) 1.6193(2) 35183(342) 0.142(6) 6720(113) 0.191(5) 1.7(5)
39 57.423(14) 1.6035(3) 4146(118) 0.134(18) 704(70) 0.17(2) 1.0(5)
40 58.104(3) 1.58626(7) 32031(327) 0.141(3) 5439(91) 0.170(5) 1.11(10)
41 58.505(4) 1.57635(9) 12274(202) 0.153(7) 2252(61) 0.184(8) 1.11(10)
42 59.420(8) 1.55424(19) 17146(239) 0.196(10) 3693(129) 0.215(11) 1.19(18)
43 60.025(13) 1.5400(3) 6557(148) 0.26(3) 1840(87) 0.28(2) 1.19(18)
44 60.570(7) 1.52745(15) 8869(172) 0.146(10) 1424(71) 0.161(11) 1.19(18)
45 61.767(7) 1.50069(16) 25756(293) 0.149(8) 4683(153) 0.182(8) 1.7(4)
46 62.445(12) 1.4860(2) 2601(93) 0.152(17) 478(33) 0.184(19) 1.5(4)
47 63.053(9) 1.47313(18) 6966(152) 0.154(8) 1298(52) 0.186(11) 1.5(4)
48 64.112(7) 1.45135(15) 12358(203) 0.176(11) 3078(98) 0.249(12) 1.4(3)
49 64.833(9) 1.43694(17) 14167(217) 0.226(14) 4537(156) 0.320(16) 1.4(3)
50 65.182(8) 1.43008(15) 3647(110) 0.10(2) 499(112) 0.14(3) 1.4(3)
51 65.874(6) 1.41673(11) 8808(171) 0.158(8) 1740(60) 0.198(11) 1.4(2)
52 66.228(5) 1.41000(10) 9413(177) 0.147(7) 1728(63) 0.184(10) 1.4(2)
53 66.950(15) 1.3965(3) 2742(96) 0.143(10) 455(33) 0.166(18) 0.7(3)
54 69.364(8) 1.35372(13) 3099(102) 0.183(10) 792(25) 0.255(16) 1.3(3)
55 70.742(6) 1.33069(9) 8827(172) 0.171(5) 1945(35) 0.220(8) 0.70(12)
56 71.866(7) 1.31262(11) 2644(94) 0.188(11) 593(23) 0.224(17) 1.00(14)
57 72.534(6) 1.30216(9) 4165(118) 0.181(8) 903(32) 0.217(14) 1.00(14)
58 72.878(7) 1.29686(10) 3286(105) 0.190(10) 744(33) 0.227(17) 1.00(14)
59 74.014(8) 1.27975(11) 17784(243) 0.178(7) 3980(116) 0.224(10) 0.83(16)
60 75.041(6) 1.26476(9) 12137(201) 0.384(19) 5864(173) 0.48(2) 0.61(13)
61 75.874(14) 1.2529(2) 3750(112) 0.26(4) 1249(110) 0.33(4) 0.61(13)
62 76.324(4) 1.24666(6) 10219(185) 0.154(10) 1979(96) 0.194(13) 0.61(13)
63 77.74(2) 1.2275(3) 2993(100) 0.17(2) 531(82) 0.18(3) 0.9(6)
64 78.50(7) 1.2174(9) 1149(62) 0.13(5) 154(72) 0.13(7) 0.8(18)
65 79.859(5) 1.20013(7) 7040(153) 0.169(7) 1570(55) 0.223(13) 0.82(11)
66 80.227(8) 1.19555(10) 3517(108) 0.190(13) 882(46) 0.25(2) 0.82(11)
67 80.670(13) 1.19010(16) 1184(63) 0.15(3) 233(33) 0.20(4) 0.82(11)
68 81.134(8) 1.18446(9) 2085(83) 0.149(17) 410(40) 0.20(3) 0.82(11)
69 81.571(9) 1.17921(11) 3580(109) 0.265(19) 1255(49) 0.35(2) 0.82(11)

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70 82.420(7) 1.16921(8) 4778(126) 0.206(10) 1302(39) 0.272(15) 0.82(11)
71 83.002(6) 1.16247(7) 4675(125) 0.195(10) 1205(39) 0.258(15) 0.82(11)
72 83.812(17) 1.15329(19) 682(48) 0.14(5) 99(40) 0.15(7) 1.1(18)
73 84.772(17) 1.14267(18) 2850(97) 0.27(3) 871(84) 0.31(4) 0.9(3)
74 85.047(8) 1.13967(9) 2429(90) 0.137(19) 380(65) 0.16(3) 0.9(3)
75 85.506(17) 1.13472(18) 485(40) 0.10(4) 53(22) 0.11(5) 0.9(3)
76 86.514(12) 1.12407(12) 3304(105) 0.265(14) 958(54) 0.29(3) 1.0(2)
77 87.064(13) 1.11838(14) 1342(67) 0.21(2) 315(31) 0.23(3) 1.0(2)
78 88.824(11) 1.10071(11) 3972(115) 0.217(17) 1382(51) 0.35(2) 0.72(19)

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Parameters used for WPPF
Profile parameters

Common parameter Background Data znso4

Function name B-spline
param0 -251.49430311568011
param1 4805.4793688733043
param2 5529.7217173640147
param3 10880.218232338299
param4 10030.390954434455
param5 8332.6971029494853
param6 5462.1987483318007
param7 5704.4450779847211
param8 4617.8285094171297
param9 5505.6477550564241
param10 5858.7525880978992
param11 4955.5519017207898
param12 3753.5695408017286
param13 4155.1921041338528
param14 4827.9260494580012
param15 3432.0922888045975
param16 4212.2494328843677
node0 2
node1 8.0999999999999996
node2 14.199999999999999
node3 20.300000000000001
node4 26.399999999999999
node5 34.399999999999999
node6 42.399999999999999
node7 50.399999999999999
node8 54.850000000000001
node9 59.299999999999997
node10 63.75
node11 68.25
node12 74.200000000000003

-8-
 node13 82.049999999999997
node14 90
Common parameter Peak shift
Function name Shift axial displacement
param0 0.027928511598325968
param1 0
param2 0

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Structure parameters

Data set name Phase Name Element x y z Occupancy Temperature factor

Data set name Rwp Rp Re S Chi^2 Maximum shift/e.s.d.

znso4 0 0 0 0 0 0

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Lattice constants
Angular correction

Analysis results

Data set name a(A) b(A) c(A) alpha(deg) beta(deg) gamma(deg)

Phase name a(A) b(A) c(A) alpha(deg) beta(deg) gamma(deg) V(A^3)

LCGraph.emf

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Crystallinity

Data set name Crystallinity(%)

CrystallinityGraph.emf

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Crystallite size and lattice strain
Williamson-Hall method

Data set name Crystallite size(A) Strain(%)

Phase name Crystallite size(A) Distribution RSD Strain(%) Distribution type

CSSGraph.emf

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Quantitative analysis results (RIR)

RIRGraph.emf

- 14 -
Quantitative analysis results (WPPF)

- 15 -
Quantitative analysis results (standard addition method)
Calibration data
QuantityCalibration.emf

- 16 -
Quantitative analysis results (External Standard method)
Calibration data
QuantityCalibration.emf

- 17 -
Quantitative analysis results (internal standard method)
Calibration Data
QuantityCalibration.emf

- 18 -
Stress
Stress constants

Analytical conditions

Analysis results

StressGraph.emf

- 19 -
Cluster analysis results
Dendrogram

ClusterDendrogram.emf

Measurement profiles

4e+005

3e+005
Intensity (cps)

2e+005

1e+005

0e+000
20 40 60 80
2-theta (deg)

Cluster

Sample well

- 20 -
ClusterSamplePlate.emf

PCA view
ClusterPCA3DGraph.emf
Eigenvalue graph
ClusterPCAGraph.emf

- 21 -
Crystallite size distribution analysis results
Crystallite size distribution

Crystallite size distribution graph

1.0

0.8
Density function

0.6

0.4

0.2

0.0
0.0 0.2 0.4 0.6 0.8 1.0
Crystallite size(ang.)

- 22 -
Crystal structure analysis results
Indexing

Phase name Formula Figure of merit Phase reg. detail DB card number

Quantitative analysis results

Lattice information
Phase name a(A) b(A) c(A) alpha(deg) beta(deg) gamma(deg) V(A^3)

Phase name Space group Z Z' Calc. density(g/cm^3)

Structure determination

Refinement
Measurement range: 2.0000-90.0000deg Refinement range: 2.0000-90.0000deg (1.09 A)
Number of refined parameters: 0
Phase name Atomic coords # of indep. reflns

Rwp = - S=-

- 23 -
Crystal structure
CrystalGraph.emf

- 24 -