Table 2 Atomic coordinates and isotropic displacements (Uiso) of Ca5(Si2O7)(CO3)2 post-tilleyite phase at 10.8 GPa.
From: Post-tilleyite, a dense calcium silicate-carbonate phase
Atom | x | y | z | Uiso |
|---|---|---|---|---|
Ca1 | 0.3197 (2) | 0.11533 (14) | 0.4325 (2) | 0.0103 (2) |
Ca2 | 0.1669 (2) | 0.60264 (14) | 0.5757 (2) | 0.0104 (2) |
Ca3 | 0.7990 (2) | 0.35788 (14) | 0.8650 (3) | 0.0123 (3) |
Ca4 | 0.32962 (19) | 0.37492 (13) | 0.8588 (2) | 0.0105 (2) |
Ca5 | 0.18118 (19) | 0.22126 (13) | 0.6343 (2) | 0.0098 (2) |
Ca6 | 0.9917 (2) | 0.81712 (15) | 0.7512 (3) | 0.0120 (2) |
Ca7 | 0.3427 (2) | 0.01681 (14) | 0.9344 (2) | 0.0116 (2) |
Ca8 | 0.33798 (19) | 0.74761 (14) | 0.3808 (2) | 0.0104 (2) |
Ca9 | 0.17152 (19) | 0.47862 (14) | 0.0473 (2) | 0.0098 (2) |
Ca10 | 0.5049 (2) | 0.32289 (15) | 0.2506 (2) | 0.0116 (2) |
Si1 | 0.8222 (3) | 0.39301 (19) | 0.4558 (3) | 0.0080 (3) |
Si2 | 0.1194 (3) | 0.19132 (19) | 0.0452 (3) | 0.0083 (3) |
Si3 | 0.6873 (3) | 0.2176 (2) | 0.0487 (3) | 0.0083 (3) |
Si4 | 0.3823 (3) | 0.40791 (19) | 0.4538 (3) | 0.0080 (3) |
C1 | 0.4829 (9) | 0.6123 (6) | 0.2392 (11) | 0.0091 (10) |
C2 | 0.0517 (9) | 0.5120 (6) | 0.7340 (11) | 0.0100 (10) |
C3 | 0.4380 (9) | 0.0276 (6) | 0.2744 (11) | 0.0099 (10) |
C4 | 0.0225 (10) | 0.1234 (6) | 0.7899 (12) | 0.0106 (10) |
O1 | 0.0383 (9) | 0.4955 (6) | 0.8220 (11) | 0.0169 (11) |
O2 | 0.9651 (7) | 0.6079 (5) | 0.6802 (9) | 0.0112 (8) |
O3 | 0.5793 (8) | 0.3194 (6) | 0.9685 (9) | 0.0141 (10) |
O4 | 0.2899 (7) | 0.3394 (5) | 0.3533 (9) | 0.0113 (9) |
O5 | 0.1753 (9) | 0.2761 (6) | 0.9601 (11) | 0.0207 (12) |
O6 | 0.9762 (10) | 0.0206 (7) | 0.8306 (11) | 0.0247 (14) |
O7 | 0.6201 (7) | 0.0628 (5) | 0.0379 (9) | 0.0111 (9) |
O8 | 0.8894 (7) | 0.2128 (6) | 0.0165 (9) | 0.0119 (9) |
O9 | 0.8125 (8) | 0.3297 (6) | 0.3525 (10) | 0.0141(10) |
O10 | 0.6115 (7) | 0.3952 (5) | 0.4787 (9) | 0.0116 (9) |
O11 | 0.1398 (7) | 0.0303 (5) | 0.0292 (9) | 0.0113 (9) |
O12 | 0.9159 (7) | 0.2865 (5) | 0.5385 (9) | 0.0115 (9) |
O13 | 0.3464 (7) | 0.5647 (5) | 0.4714 (9) | 0.0116 (9) |
O14 | 0.5296 (7) | 0.1194 (5) | 0.3309 (9) | 0.0114 (9) |
O15 | 0.8930 (7) | 0.5467 (5) | 0.4733 (9) | 0.0117 (9) |
O16 | 0.4528 (8) | 0.0172 (6) | 0.1873 (9) | 0.0145 (10) |
O17 | 0.3460 (7) | 0.3062 (5) | 0.5369 (9) | 0.0103 (8) |
O18 | 0.4366 (8) | 0.5356 (6) | 0.1639 (9) | 0.0151 (10) |
O19 | 0.5385 (8) | 0.5618 (6) | 0.3222 (10) | 0.0145 (10) |
O20 | 0.4781 (8) | 0.7431 (6) | 0.2324 (10) | 0.0158 (10) |
O21 | 0.3238 (7) | 0.9526 (5) | 0.3059 (9) | 0.0108 (8) |
O22 | 0.7111 (8) | 0.2953 (5) | 0.1487 (10) | 0.0139 (10) |
O23 | 0.1668 (8) | 0.4378 (5) | 0.7001 (9) | 0.0130 (9) |
O24 | 0.2063 (8) | 0.2685 (6) | 0.1446 (10) | 0.0140 (10) |
O25 | 0.9075 (9) | 0.2151 (7) | 0.7500 (11) | 0.0253 (14) |
O26 | 0.1988 (9) | 0.1394 (6) | 0.7916 (12) | 0.0217(13) |
