| Material name | Perovskite | |||||
| Composition | CaTiO3 | |||||
| Chemical formula weight | 135.94 | |||||
| System | Orthorhombic | |||||
| Temperature (ºC) | r.t. | |||||
| a (Å), b (Å), c (Å) | 5.4043(8) | 5.4224(7) | 7.6510(12) | |||
| α (deg), β (deg), γ (deg) | 90 | 90 | 90 | |||
| Unit cell volume (Å3) | 224.2 | |||||
| Calculated density (g/㎝3) | 4.03 | |||||
| Z | 4 | |||||
| Space group | Pbnm (No.62) | |||||
| atom | site | g | x/a | y/b | z/c | B (Å2) |
| Ca | 4c | 1 | 0.9916(6) | 0.0123(7) | 1/4 | 0.62(7) |
| Ti | 4b | 1 | 1/2 | 0 | 0 | 0.45(5) |
| O1 | 4c | 1 | 0.0586(10) | 0.4687(9) | 1/4 | 1.2(2) |
| O2 | 8d | 1 | 0.713(1) | 0.288(1) | 0.0371(6) | 1.3(3) |
Reference: T. Yamanaka, N. Hirai, and Y. Komatsu, American Mineralogist, 87, 1183 (2002).