Materials Data on Mg2TiSbO6 by Materials Project

Abstract

Mg2TiSbO6 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 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.10–2.74 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 2.03–2.18 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ti–O bond distances ranging from 1.97–2.09 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Sb–O bond distances ranging from 2.09–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+, one Ti3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Ti3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Sb5+ atoms to form distorted OMg2Sb2 tetrahedra that share corners with two equivalent OMg2Sb2 tetrahedra and corners with two equivalent OMg2Ti2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Ti3+ atoms to form distorted OMg2Ti2 trigonal pyramids that share corners with two equivalent OMg2Sb2 tetrahedra and corners with two equivalent OMg2Ti2 trigonal pyramids.