Materials Data on MgVO2 by Materials Project

Abstract

Mg1VO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent MgO5 trigonal bipyramids, and a faceface with one VO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.17 Å. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.06 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 2.05–2.18 Å. In the second V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent MgO5 trigonal bipyramids, edges with two equivalent VO5 trigonal bipyramids, and a faceface with one MgO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.99–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three V2+ atoms to form distorted OMgV3 tetrahedra that share corners with four equivalent OMg2V3 square pyramids, corners with two equivalent OMgV3 tetrahedra, corners with four equivalent OMg3V2 trigonal bipyramids, and an edgeedge with one OMg3V2 trigonal bipyramid. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three V2+ atoms to form OMg2V3 square pyramids that share corners with four equivalent OMgV3 tetrahedra, edges with two equivalent OMg2V3 square pyramids, and edges with two equivalent OMg3V2 trigonal bipyramids. In the third O2- site, O2- is bonded to three Mg2+ and two equivalent V2+ atoms to form distorted OMg3V2 trigonal bipyramids that share corners with four equivalent OMgV3 tetrahedra, edges with two equivalent OMg2V3 square pyramids, an edgeedge with one OMgV3 tetrahedra, and edges with two equivalent OMg3V2 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent V2+ atoms.