Table 1. Lattice Constants (a, b, and c) and Bulk Moduli (B) of Bulk Calcite, Aragonite, and Vaterite.
| lattice
constants (Å) |
||||||||
|---|---|---|---|---|---|---|---|---|
| phases | space group | Pearson symbol | Strukturbericht designation | data sources | a | b | c | B (GPa) |
| calcite | R3̅c (167) | hR10 | G01 | present work | 5.0527 | 5.0527 | 17.2510 | 71.8 |
| previous calculation | 4.797 | 4.797 | 17.48227 | 69.628 | ||||
| previous calculation | 5.06 | 5.06 | 17.2513 | 75.629 | ||||
| previous calculation | 4.933 | 4.933 | 17.24230 | 85.731 | ||||
| previous calculation | 5.039 | 5.039 | 17.45632 | |||||
| experimental | 4.99 | 4.99 | 17.0613 | 78.033 | ||||
| experimental | 4.988 | 4.988 | 17.06130 | 73.534 | ||||
| experimental | 4.991 | 4.991 | 17.06235 | |||||
| aragonite | Pmcn (62) | oP20 | G02 | present work | 5.0180 | 8.0388 | 5.8155 | 67.8 |
| previous calculation | 4.8314 | 7.8359 | 5.791127 | 67.731 | ||||
| previous calculation | 5.003 | 8.047 | 5.65930 | 66.836 | ||||
| previous calculation | 5.112 | 8.230 | 5.91532 | |||||
| previous calculation | 4.9609 | 7.9936 | 5.702037 | |||||
| experimental | 4.9633 | 7.9703 | 5.744124 | 66.833 | ||||
| experimental | 4.961 | 7.967 | 5.74130 | 64.838 | ||||
| experimental | 4.962 | 7.969 | 5.74339 | |||||
| experimental | 4.9614 | 7.9671 | 5.740440 | |||||
| vaterite | Pbnm (62) | oP28 | S12 | present work | 4.5423 | 6.6792 | 8.5127 | 70.8 |
| previous calculation | 4.531 | 6.640 | 8.47741 | 69.131 | ||||
| previous calculation | 4.43 | 6.62 | 8.0427 | |||||
| previous calculation | 4.531 | 6.640 | 8.47741 | |||||
| experimental | 4.13 | 7.15 | 8.4825 | 63.842 | ||||