DOI: 10.17188/1318594
title: Materials Data on MgVO2 by Materials Project

description: Mg1VO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 1–49°. There are a spread of Mg–O bond distances ranging from 2.01–2.20 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 1–49°. There are a spread of Mg–O bond distances ranging from 2.01–2.20 Å. In the third 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 2.08–2.16 Å. In the fourth 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 2.08–2.16 Å. There are four inequivalent V2+ sites. In the first V2+ site, V2+ 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 48–54°. There are a spread of V–O bond distances ranging from 2.01–2.34 Å. In the second V2+ site, V2+ is bonded to six O2- atoms to form 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 48–54°. There are a spread of V–O bond distances ranging from 2.12–2.30 Å. In the third V2+ site, V2+ is bonded to six O2- atoms to form 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 48–54°. There are a spread of V–O bond distances ranging from 2.12–2.30 Å. In the fourth V2+ site, V2+ 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 48–54°. There are a spread of V–O bond distances ranging from 2.01–2.34 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three V2+ atoms to form OMgV3 trigonal pyramids that share corners with two equivalent OMg3V3 octahedra, corners with four OMg2V3 trigonal bipyramids, corners with two equivalent OMgV3 trigonal pyramids, and edges with three OMg3V3 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three V2+ atoms to form distorted OMg2V3 trigonal bipyramids that share a cornercorner with one OMg3V3 octahedra, corners with four OMgV3 trigonal pyramids, edges with two equivalent OMg3V3 octahedra, and edges with two equivalent OMg2V3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the third O2- site, O2- is bonded to two equivalent Mg2+ and three V2+ atoms to form distorted OMg2V3 trigonal bipyramids that share a cornercorner with one OMg3V3 octahedra, corners with four OMgV3 trigonal pyramids, edges with two equivalent OMg3V3 octahedra, and edges with two equivalent OMg2V3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the fourth O2- site, O2- is bonded to one Mg2+ and three V2+ atoms to form OMgV3 trigonal pyramids that share corners with two equivalent OMg3V3 octahedra, corners with four OMg2V3 trigonal bipyramids, corners with two equivalent OMgV3 trigonal pyramids, and edges with three OMg3V3 octahedra. The corner-sharing octahedral tilt angles are 11°. In the fifth O2- site, O2- is bonded to three Mg2+ and three V2+ atoms to form OMg3V3 octahedra that share a cornercorner with one OMg2V3 trigonal bipyramid, corners with two equivalent OMgV3 trigonal pyramids, edges with four OMg3V3 octahedra, edges with two equivalent OMg2V3 trigonal bipyramids, and edges with three OMgV3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Mg2+ and three V2+ atoms. In the seventh O2- site, O2- is bonded to three Mg2+ and three V2+ atoms to form OMg3V3 octahedra that share a cornercorner with one OMg2V3 trigonal bipyramid, corners with two equivalent OMgV3 trigonal pyramids, edges with four OMg3V3 octahedra, edges with two equivalent OMg2V3 trigonal bipyramids, and edges with three OMgV3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Mg2+ and three V2+ atoms.