Materials Data on MgV2O4 by Materials Project

Abstract

MgV2O4 crystallizes in the triclinic P1 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 MgO5 square pyramids that share corners with six VO6 octahedra, edges with three VO6 octahedra, edges with two equivalent MgO5 square pyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–62°. There are a spread of Mg–O bond distances ranging from 2.06–2.09 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with six VO6 octahedra, edges with three VO6 octahedra, edges with two equivalent MgO5 square pyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–62°. There are a spread of Mg–O bond distances ranging from 2.06–2.08 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four VO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–O bond distances ranging from 1.95–2.22 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra, corners with four MgO5 square pyramids, edges with four VO6 octahedra, and a faceface with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–O bond distances ranging from 1.97–2.27 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra, corners with four MgO5 square pyramids, edges with four VO6 octahedra, and a faceface with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–O bond distances ranging from 1.97–2.29 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four VO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–O bond distances ranging from 1.95–2.25 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three V3+ atoms to form OMgV3 trigonal pyramids that share corners with two equivalent OMg2V3 square pyramids, corners with two equivalent OMgV3 trigonal pyramids, and edges with three OMg2V3 square pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the fourth O2- site, O2- is bonded to one Mg2+ and three V3+ atoms to form OMgV3 trigonal pyramids that share corners with two equivalent OMg2V3 square pyramids, corners with two equivalent OMgV3 trigonal pyramids, and edges with three OMg2V3 square pyramids. In the fifth O2- site, O2- is bonded to two equivalent Mg2+ and three V3+ atoms to form OMg2V3 square pyramids that share corners with two equivalent OMgV3 trigonal pyramids, edges with four OMg2V3 square pyramids, and edges with three OMgV3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three V3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Mg2+ and three V3+ atoms to form OMg2V3 square pyramids that share corners with two equivalent OMgV3 trigonal pyramids, edges with four OMg2V3 square pyramids, and edges with three OMgV3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three V3+ atoms.