Materials Data on Mg2SbMoO6 by Materials Project

Abstract

Mg2MoSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.22 Å. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Mo–O bond distances ranging from 2.14–2.17 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Sb–O bond distances ranging from 1.98–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Mo5+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Mo5+, and one Sb3+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Sb3+ atoms to form distorted corner-sharing OMg2Sb2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Mo5+ atoms to form distorted corner-sharing OMg2Mo2 trigonal pyramids.