Materials Data on V2ZnO4 by Materials Project

Abstract

ZnV2O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.92–2.11 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.95–2.12 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.95–2.15 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.93–2.10 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.23–2.65 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.19–2.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V3+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V3+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded to three V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids. In the sixth O2- site, O2- is bonded to three V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids. In the seventh O2- site, O2- is bonded to three V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids. In the eighth O2- site, O2- is bonded to three V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids.