Materials Data on Mg3Mo2O7 by Materials Project

Abstract

Mg3Mo2O7 is Hausmannite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with eight equivalent MoO6 octahedra and corners with two equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–82°. There are a spread of Mg–O bond distances ranging from 2.04–2.11 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.71 Å. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five equivalent MoO6 octahedra and corners with four equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Mo–O bond distances ranging from 2.02–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and one Mo4+ atom to form distorted corner-sharing OMg3Mo tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and two equivalent Mo4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two equivalent Mo4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Mo4+ atoms to form distorted corner-sharing OMg2Mo2 tetrahedra.