Table 2.
Refined atomic coordinates of dolomite-III [
, a = 6.2346(9) Å
b = 9.3025(11) Å
c = 10.9893(12) Å α = 75.89(1)° β = 81.05(1)° γ = 89.48(1)° V = 610.32(14) Å3; R% 6.8] and selected, and averaged interatomic distances, from data collected at 56.0 GPa
| Dolomite-III | ||||
| Atoms | x | y | z | Uiso |
| Ca1 | 0.1922(16) | 0.6205(9) | 0.1122(5) | 0.0217(9) |
| Ca2 | 0.2305(15) | 1.0713(8) | 0.1045(5) | 0.0191(9) |
| Ca3 | −0.1562(16) | 0.6793(9) | 0.3897(5) | 0.0185(9) |
| Ca4 | −0.1442(16) | 0.1796(9) | 0.3877(5) | 0.0116(8) |
| Mg,Fe1 | 0.7000(17) | 0.5627(10) | 0.1274(5) | 0.0124(9) |
| Mg,Fe2 | −0.2669(17) | 1.1131(9) | 0.1354(5) | 0.0176(9) |
| Mg,Fe3 | −0.6401(16) | 0.6585(9) | 0.3968(5) | 0.0193(10) |
| Mg,Fe4 | −0.3616(15) | 0.8440(9) | 0.6112(5) | 0.0201(10) |
| O1 | 0.125(5) | 0.800(3) | 0.4001(17) | 0.029(3) |
| O2 | −0.028(5) | 0.207(3) | 0.1877(15) | 0.021(3) |
| O3 | −0.113(5) | 0.712(3) | 0.1803(16) | 0.024(3) |
| O4 | 0.447(5) | 0.882(3) | 0.4780(15) | 0.022(3) |
| O5 | −0.142(5) | −0.073(3) | 0.4513(17) | 0.029(3) |
| O6 | −0.433(5) | 0.606(3) | 0.5237(14) | 0.017(2) |
| O7 | 0.110(5) | 0.374(3) | 0.0292(17) | 0.023(3) |
| O8 | −0.059(4) | 1.133(3) | −0.0210(15) | 0.022(3) |
| O9 | −0.418(5) | 1.052(3) | 0.3132(15) | 0.016(2) |
| O10 | −0.593(4) | 0.684(2) | 0.6887(14) | 0.008(2) |
| O11 | −0.054(5) | 0.929(3) | 0.2045(16) | 0.021(3) |
| O12 | −0.316(7) | 1.314(4) | 0.084(2) | 0.042(4) |
| O13 | 0.606(6) | 0.805(3) | 0.3179(18) | 0.024(3) |
| O14 | 0.415(6) | 0.464(3) | 0.124(2) | 0.039(4) |
| O15 | −0.856(4) | 0.564(3) | 0.3216(14) | 0.013(2) |
| O16 | 0.296(5) | 0.821(3) | 0.1833(16) | 0.026(3) |
| O17 | 0.140(5) | 0.042(3) | 0.3267(15) | 0.023(3) |
| O18 | 0.562(4) | 0.751(3) | 0.0583(15) | 0.019(2) |
| O19 | 0.940(5) | 0.442(3) | 0.1930(14) | 0.012(2) |
| O20 | −0.440(5) | 0.973(3) | 0.0898(16) | 0.027(3) |
| O21 | −0.163(7) | 0.695(4) | 0.611(2) | 0.039(4) |
| O22 | −0.874(4) | 0.570(2) | 0.5598(13) | 0.011(2) |
| O23 | −0.575(5) | 0.444(3) | 0.7002(15) | 0.018(2) |
| O24 | −0.625(6) | 1.221(3) | 0.1847(18) | 0.037(3) |
| C1 | −0.015(6) | 0.353(3) | 0.128(2) | 0.009(3) |
| C2 | −0.520(7) | 0.573(4) | 0.639(2) | 0.017(4) |
| C3 | 0.544(7) | 0.918(4) | 0.366(2) | 0.020(4) |
| C4 | 0.049(7) | −0.075(4) | 0.389(2) | 0.017(4) |
| C5 | 0.475(7) | 0.849(4) | 0.111(2) | 0.022(4) |
| C6 | −0.064(10) | 0.569(6) | 0.616(3) | 0.043(7) |
| C7 | −0.536(6) | 1.340(4) | 0.129(2) | 0.011(4) |
| C8 | −0.044(7) | 0.835(4) | 0.139(2) | 0.022(4) |
 |
2.215 (x7) |  |
1.262 (x3) |  |
1.251 (x3) |
 |
2.301 (x9) | C1-O12 | 2.067 | C5-O20 | 2.451 |
 |
2.276 (x9) |  |
1.279 (x3) |  |
1.293 (x3) |
 |
2.308 (x9) | C2-O21 | 2.449 | C6-O19 | 2.322 |
 |
2.048 (x7) |  |
1.273 (x3) |  |
1.177 (x3) |
 |
2.049 (x7) | C3-O5 | 2.312 | C7-O10 | 2.234 |
 |
2.010 (x6) |  |
2.010 (x6) |  |
1.251 (x3) |
 |
1.999 (x7) | C4-O11 | 2.216 | C8-O16 | 2.24 |