Table 3 · Manoun et al. 2010
status published · visibility public · id tbl:10.1016-j.molstruc.2010.02.060.3
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Document
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Manoun et al. 2010
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Table
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3
| Space group |
|
P 2_{1} / n |
P 2_{1} / n |
I 2 / m |
I 2 / m |
I 2 / m |
I 2 / m(40 \%) |
I 4 / m(60 \%) |
I 4 / m |
| Sr |
x |
0.0004(4) |
0.0005(4) |
0.4982(4) |
0.4997(4) |
0.5006(6) |
0.4979(3) |
0 |
0 |
|
y |
0.0049(9) |
0.0025(3) |
0 |
0 |
0 |
0 |
1/2 |
1/2 |
|
z |
0.2485(2) |
0.2492(2) |
0.2509(2) |
0.2503(2) |
0.2519(3) |
0.2484(5) |
1/4 |
1/4 |
|
B\left(\AA^{2}\right) |
0.62(2) |
0.66(2) |
0.69(1) |
0.76(1) |
1.11(1) |
1.22(2) |
1.14(2) |
1.21(2) |
| Sb1/Fe2 |
|
2c (0, 1/2, 0) |
2c (0, 1/2, 0) |
2d (0,0,1/2) |
2d (0,0,1/2) |
2d (0,0,1/2) |
2d (0,0,1/2) |
2d (0,0,1/2) |
2d (0,0,1/2) |
|
B\left(\AA^{2}\right) |
0.41(1) |
0.38(2) |
0.36(1) |
0.42(1) |
0.54(1) |
0.60(1) |
0.63(2) |
0.63(1) |
| Fe1/Sb2 |
|
2d (1/2,0,0) |
2d (1/2,0,0) |
2a (0,0,0) |
2a (0,0,0) |
2a (0,0,0) |
2a (0,0,0) |
2a (0,0,0) |
2a (0,0,0) |
|
B\left(\AA^{2}\right) |
0.41(1) |
0.38(2) |
0.36(1) |
0.42(1) |
0.54(1) |
0.60(1) |
0.63(2) |
0.63(1) |
| O1 |
χ |
0.2631(9) |
0.2620(1) |
-0.0456(3) |
-0.0445(3) |
-0.0391(4) |
-0.0541(7) |
0 |
0 |
|
y |
0.2654(9) |
0.2631(9) |
0 |
0 |
0 |
0 |
0 |
0 |
|
z |
0.0216(8) |
0.0228(1) |
0.2481(9) |
0.2525(8) |
0.2489(9) |
0.2492(9) |
0.2555(7) |
0.2532(7) |
|
B\left(\AA^{2}\right) |
0.71(1) |
0.69(1) |
0.74(2) |
0.81(1) |
1.23(2) |
1.31(1) |
1.31(2) |
1.39(1) |
| O2 |
x |
0.2574(1) |
0.2566(2) |
0.2492(3) |
0.2509(8) |
0.2539(9) |
0.2410(4) |
0.2749(2) |
0.2750(5) |
|
y |
0.2533(9) |
0.2527(9) |
0.2560(1) |
0.2446(7) |
0.2465(8) |
0.2593(6) |
0.2235(5) |
0.2254(5) |
|
z |
0.4754(9) |
0.4766(9) |
0.0211(2) |
0.0221(1) |
0.0192(2) |
0.0184(3) |
0 |
0 |
|
B\left(\AA^{2}\right) |
0.71(1) |
0.69(1) |
0.74(2) |
0.81(1) |
1.23(2) |
1.31(1) |
1.31(2) |
1.39(1) |
| O3 |
メ |
0.9549(4) |
0.9547(3) |
|
|
|
|
|
|
|
y |
0.4986(2) |
0.4983(5) |
|
|
|
|
|
|
|
z |
0.2492(2) |
0.2493(2) |
|
|
|
|
|
|
|
B\left(\AA^{2}\right) |
0.71(1) |
0.69(1) |
|
|
|
|
|
|
| Cell parameters |
a (Å) |
5.6107(1) |
5.6120(1) |
5.6142(1) |
5.6152(1) |
5.6181(1) |
5.6191(2) |
5.5994(1) |
5.5995(1) |
|
b (Å) |
5.5846(1) |
5.5860(1) |
5.5883(1) |
5.5908(1) |
5.6014(1) |
5.6032(2) |
|
|
|
c(\AA) |
7.8867(1) |
7.8870(5) |
7.8872(1) |
7.8902(1) |
7.9094(1) |
7.9120(2) |
7.9448(1) |
7.9545(1) |
|
\beta\left({ }^{\circ}\right) |
89.98(1) |
90.01(1) |
89.99(1) |
89.99(1) |
89.99(1) |
90.01(1) |
|
|
|
V\left(\AA^{3}\right) |
247.12(1) |
247.24(1) |
247.46(1) |
247.70(1) |
248.90(1) |
249.10(1) |
249.10(1) |
249.41(1) |
| Reliability factors |
R_{\mathrm{p}}(\%) |
3.89 |
3.74 |
3.91 |
3.99 |
3.83 |
4.42 |
4.42 |
3.99 |
|
R_{\mathrm{wp}} (%) |
5.04 |
4.85 |
5.09 |
5.40 |
5.11 |
6.16 |
6.16 |
5.42 |
|
R_{\text {exp }} (%) |
5.91 |
5.92 |
5.96 |
5.99 |
5.87 |
5.89 |
5.89 |
5.87 |
|
\chi^{2} |
0.73 |
0.67 |
0.72 |
0.81 |
0.76 |
1.10 |
1.10 |
0.85 |
Evidence