Materials Data on Mg2TaMoO6 by Materials Project

Abstract

Mg2TaMoO6 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 2.01–2.26 Å. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are three shorter (2.07 Å) and one longer (2.10 Å) Mg–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ta–O bond distances ranging from 1.96–2.09 Å. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Mo–O bond distances ranging from 2.14–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ta5+, and one Mo3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ta5+, and one Mo3+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Ta5+ atoms to form distorted OMg2Ta2 trigonal pyramids that share corners with two equivalent OMg2Mo2 tetrahedra and corners with two equivalent OMg2Ta2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Mo3+ atoms to form distorted OMg2Mo2 tetrahedra that share corners with two equivalent OMg2Mo2 tetrahedra and corners with two equivalent OMg2Ta2 trigonal pyramids.