Materials Data on MgMoN2 by Materials Project
MgMoN2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent N3- atoms to form MgN6 octahedra that share corners with six equivalent MoN6 pentagonal pyramids, edges with six equivalent MgN6 octahedra, and edges with six equivalent MoN6 pentagonal pyramids. All Mg–N bond lengths are 2.17 Å. Mo4+ is bonded to six equivalent N3- atoms to form distorted MoN6 pentagonal pyramids that share corners with six equivalent MgN6 octahedra, edges with six equivalent MgN6 octahedra, and edges with six equivalent MoN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 1°. All Mo–N bond lengths are 2.14 Å. N3- is bonded to three equivalent Mg2+ and three equivalent Mo4+ atoms to form a mixture of face, edge, and corner-sharing NMg3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 0–47°.