Table 2 · Manoun et al. 2010
status published · visibility public · id tbl:10.1016-j.molstruc.2010.02.060.2
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Document
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Manoun et al. 2010
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Table
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2
| Space group |
I 2 / m |
P 2_{1} / n |
P 2_{1} / n |
| A |
4i ( x, 0, z ) |
4e (x, y, z) |
4e (x, y, z) |
| x |
0.5003(1) |
0.0029(4) |
0.0096(8) |
| y |
0 |
0.0202(3) |
0.0435(3) |
| z |
0.2541(8) |
0.2516(2) |
0.2495(3) |
| B\left(\AA^{2}\right) |
0.45(2) |
0.81(3) |
0.42(4) |
| \mathrm{Sb} 1 / \mathrm{Fe} 2 |
2d (0,0,1/2) |
2c (0, 1/2, 0) |
2c (0, 1/2, 0) |
| B\left(\AA^{2}\right) |
0.10(1) |
0.31(1) |
0.07(1) |
| Fe1/Sb2 |
2a (0,0,0) |
2d (1/2,0,0) |
2d (1/2,0,0) |
| B\left(\AA^{2}\right) |
0.10(1) |
0.56(6) |
0.37(5) |
| Occupancy |
0.89(1)/0.11(1) |
0.94(1)/0.06(1) |
0.94(1)/0.06(1) |
| O1 |
4i ( x, 0, z ) |
4e (x, y, z) |
4e (x, y, z) |
| x |
0.5003(1) |
0.2793(3) |
0.2955(2) |
| y |
0 |
0.2712(6) |
0.2964(2) |
| z |
0.2541(8) |
0.0520(4) |
0.0449(5) |
| B\left(\AA^{2}\right) |
0.57(2) |
0.88(9) |
0.78(1) |
| O2 |
8j ( x, y, z ) |
4e (x, y, z) |
4e (x, y, z) |
| x |
0.2492(3) |
0.2735(2) |
0.2961(2) |
| y |
0.2560(1) |
0.2910(8) |
0.2913(2) |
| z |
0.0211(2) |
0.4875(5) |
0.4516(5) |
| B\left(\AA^{2}\right) |
0.57(2) |
0.88(9) |
0.78(1) |
| O3 |
|
4e (x, y, z) |
4e (x, y, z) |
| x |
|
0.9444(8) |
0.9102(2) |
| y |
|
0.4875(5) |
0.4764(1) |
| z |
|
0.2352(3) |
0.2516(1) |
| B\left(\AA^{2}\right) |
|
0.88(9) |
0.78(1) |
| Cell parameters |
|
|
|
| a (Å) |
5.6163(1) |
5.5384(4) |
5.4389(1) |
| b (Å) |
5.5959(1) |
5.5499(3) |
5.5380(1) |
| c(\AA) |
7.8994(1) |
7.8447(5) |
7.7403(1) |
| \beta\left({ }^{\circ}\right) |
89.99(1) |
90.08(1) |
89.94(1) |
| V\left(\AA^{3}\right) |
248.26(1) |
241.11(1) |
233.14(1) |
| Reliability factors |
Neutron/X-ray |
X-ray |
X-ray |
| R_{\mathrm{p}} (%) |
3.89/11.7 |
8.71 |
8.70 |
| R_{\mathrm{wp}} (%) |
4.99/22.4 |
14.3 |
13.1 |
| R_{\exp } (%) |
6.95/16.34 |
10.13 |
9.35 |
| \chi^{2} |
0.51/1.87 |
1.98 |
1.96 |
Evidence