| Material name | Calcite | |||||
| Composition | CaCO3 | |||||
| Chemical formula weight | 100.09 | |||||
| System | Trigonal | |||||
| Temperature (ºC) | 24 | |||||
| a (Å), b (Å), c (Å) | 4.988(1) | 4.988(1) | 17.061(1) | |||
| α (deg), β (deg), γ (deg) | 90 | 90 | 120 | |||
| Unit cell volume (Å3) | 367.6(1) | |||||
| Calculated density (g/㎝3) | 2.71 | |||||
| Z | 6 | |||||
| Space group | R3c (No.167) | |||||
| atom | site | g | x/a | y/b | z/c | B (Å2) |
| Ca | 6b | 1 | 0 | 0 | 0 | 0.94 |
| C | 6a | 1 | 0 | 0 | 1/4 | 0.91 |
| O | 18e | 1 | 0.2567(2) | 0 | 1/4 | 1.5 |
| Comment | B values were calculated on the basis of βij values in the reference. | |||||
Reference: S.A. Markgraf and R.J. Reeder, American Mineralogist, 70, 590 (1985).