Materials Data on Mg2VSbO6 by Materials Project
Mg2VSbO6 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 2.09–2.72 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.70 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of V–O bond distances ranging from 2.02–2.10 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are four shorter (1.98 Å) and two longer (2.08 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+, one V5+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mg2+, one V5+, and one Sb3+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Sb3+ atoms to form distorted OMg2Sb2 tetrahedra that share corners with two equivalent OMg2Sb2 tetrahedra and corners with two equivalent OMg2V2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent V5+ atoms to form distorted OMg2V2 trigonal pyramids that share corners with two equivalent OMg2Sb2 tetrahedra and corners with two equivalent OMg2V2 trigonal pyramids.