| a0 (Å) | c0 (Å) | c/a | u | V0 (Å/f. u.) | B0 (GPa) |
|
PW | 3.286 | 5.269 | 1.603 | 0.380 | 24.61 | 128.72 | 4.38 |
Exp. | 3.249[a] | 5.204[a] | 1.601[a] | 0.381[a] | 23.79[a] | 183[a] | 4.0[a] |
Cal. | 3.286[b] 3.270[c]
3.283[f] | 5.241[b] 5.268[c]
5.309[f] | 1.595[b] 1.611[c] 1.604[e] 1.617[f] | 0.383[b] 0.378[c] 0.385[e] 0.378[f] |
24.93[e] | 154.46[d]
129.73[e] 131.5[f] | 4.2[d]
4.68[e] 4.2[f] |