| β-MgMoO4 | γ-MgMoO4 | ||||
压力 | 0 GPa | 1.95 GPa | ||||
a = b (Å) | 6.867553 | 6.537456 | ||||
c (Å) | 7.030000 | 7.611 | ||||
α = β (˚) | 101.68849 | 107.26796 | ||||
γ (˚) | 84.6237 | 84.94078 | ||||
V (Å3) | 317.470182 | 296.619436 | ||||
| x | y | z | x | y | z |
Mo1 | −0.25340 | 0.25340 | 0.50000 | 0.28603 | 0.71397 | 0.50000 |
Mo2 | −0.27120 | −0.27120 | 0.09530 | 0.28543 | 1.28543 | 0.13990 |
Mg1 | −0.82340 | 0.82340 | −0.00000 | 0.30880 | 0.69120 | 0.00000 |
Mg2 | 0.19860 | 0.19860 | 0.35930 | 0.30930 | 1.30930 | 0.65550 |
O1 | −0.11260 | 1.19000 | 0.30360 | 0.34670 | 0.64930 | 0.26070 |
O2 | −1.52090 | −0.21730 | 0.02250 | 0.01200 | 0.68140 | 0.42390 |
O3 | −1.22310 | −0.50850 | 0.61130 | 0.34730 | 1.34730 | −0.06600 |
O4 | 0.13930 | 1.13930 | 0.03830 | 0.31810 | 1.01210 | 0.08230 |
O5 | 0.20030 | 0.20030 | 0.63180 | 0.34970 | 0.34970 | 0.41600 |