Materials Data on Mg(Mo3O8)2 by Materials Project

Abstract

Mg(Mo3O8)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Mg(Mo3O8)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MoO6 octahedra and edges with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are three shorter (2.16 Å) and three longer (2.17 Å) Mg–O bond lengths. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MgO6 octahedra and edges with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mo–O bond distances ranging from 1.95–2.09 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share an edgeedge with one MgO6 octahedra and edges with four equivalent MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.95–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Mo5+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Mo5+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent Mo5+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Mo5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo5+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo5+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo5+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo5+ atoms.