DOI: 10.17188/1318582
title: Materials Data on V4ZnO8 by Materials Project

description: V4ZnO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra, edges with four VO6 octahedra, and edges with two equivalent ZnO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of V–O bond distances ranging from 1.80–2.28 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO6 octahedra, corners with two equivalent ZnO5 square pyramids, edges with four VO6 octahedra, and a faceface with one ZnO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of V–O bond distances ranging from 1.80–2.22 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two equivalent ZnO5 square pyramids, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of V–O bond distances ranging from 1.91–2.10 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two equivalent ZnO5 square pyramids, edges with four VO6 octahedra, and an edgeedge with one ZnO5 square pyramid. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–O bond distances ranging from 1.96–2.19 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 square pyramids that share corners with six VO6 octahedra, edges with three VO6 octahedra, edges with two equivalent ZnO5 square pyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–56°. There are a spread of Zn–O bond distances ranging from 2.05–2.15 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three V+3.50+ atoms. In the fourth O2- site, O2- is bonded to three V+3.50+ and one Zn2+ atom to form OV3Zn trigonal pyramids that share corners with two equivalent OV3Zn trigonal pyramids, edges with two equivalent OV3Zn2 square pyramids, and edges with two equivalent OV3Zn2 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+3.50+ atoms. In the sixth O2- site, O2- is bonded to three V+3.50+ and two equivalent Zn2+ atoms to form distorted OV3Zn2 trigonal bipyramids that share corners with two equivalent OV3Zn2 square pyramids, an edgeedge with one OV3Zn2 square pyramid, edges with two equivalent OV3Zn2 trigonal bipyramids, and edges with two equivalent OV3Zn trigonal pyramids. In the seventh O2- site, O2- is bonded to three V+3.50+ and two equivalent Zn2+ atoms to form OV3Zn2 square pyramids that share corners with two equivalent OV3Zn2 trigonal bipyramids, edges with two equivalent OV3Zn2 square pyramids, an edgeedge with one OV3Zn2 trigonal bipyramid, and edges with two equivalent OV3Zn trigonal pyramids. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+3.50+ atoms.