Table 1.
Crystallographic data for the MgN4, β-Mg2N4 and α-Mg2N4 compounds
| MgN4 | β-Mg2N4 | α-Mg2N4 | |
|---|---|---|---|
| Pressure (GPa) | 58.5 | 58.5 | 0.0001 (1 bar) |
| Space group | Ibam | P21/n | P21/n |
| a (Å) | 3.5860(13) | 7.113(5) | 7.5182(9) |
| b (Å) | 7.526(3) | 5.828(6) | 6.5426(11) |
| c (Å) | 5.1098(17) | 8.800(9) | 13.4431(19) |
| β (°) | 90 | 104.00(7) | 130.080(17) |
| V (Å3) | 137.90(9) | 354.0(6) | 505.95(18) |
| Fractional atomic coordinates (x; y; z) | Mg: (0; 0; 0.25) | Mg1: (0.49079; 0.7820;0.36972) | Mg1: (−0.03444; −0.26972; −0.14194) |
| N1: (0.6584; 0.83344;0.5) | Mg2: (0.87494; 1.0122;0.65121) | Mg2: (0.19484; −0.24500; −0.43089) | |
| N2: (0.2928; 0.3059; 0.5) | Mg3: (0.27163; −0.0478; 0.08387) | Mg3: (−0.15418; −0.47368; −0.39088) | |
| Mg4: (0.73162; 1.0462; 0.26126) | Mg4: (−0.05204; 0.03340; −0.31550) | ||
| N1: (0.9146; 0.7621; 0.4030) | N1: (0.2053; 0.2398; −0.29135) | ||
| N2: (0.5752; 0.2424; 0.4128) | N2: (0.0799; −0.2324; −0.32480) | ||
| N3: (0.5700; 0.4601; 0.3759) | N3: (0.1944; −0.0551; −0.10797) | ||
| N4: (1.0672; 0.6905; 0.5081) | N4: (−0.3561; −0.1649; −0.32605) | ||
| N5: (1.0586; 0.7188; 0.6557) | N5: (−0.0018; −0.5637; −0.18680) | ||
| N6: (0.2820; 0.2132; 0.2432) | N6: (0.1442; 0.3256; −0.39668) | ||
| N7: (0.4332; 0.1114; 0.3403) | N7: (−0.3255; 0.2339; −0.45463) | ||
| N8: (0.7714; 0.8544; 0.4546) | N8: (−0.4397; −0.2489; −0.43838) |