DOI: 10.17188/1319505
title: Materials Data on VZnO2 by Materials Project

description: VZnO2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one VZnO2 sheet oriented in the (0, 0, 1) direction. there are four inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.98–2.13 Å. In the second V2+ site, V2+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.14 Å. In the third V2+ site, V2+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.15 Å. In the fourth V2+ site, V2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.98–2.06 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.07 Å) and one longer (2.36 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.06 Å) and one longer (2.36 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.86–2.16 Å. In the fourth Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.86–2.19 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three V2+ and one Zn2+ atom. In the second O2- site, O2- is bonded to three V2+ and two equivalent Zn2+ atoms to form OV3Zn2 square pyramids that share corners with three OV3Zn trigonal pyramids, edges with four OV3Zn2 square pyramids, and edges with three OV2Zn2 trigonal pyramids. In the third O2- site, O2- is bonded to three V2+ and two equivalent Zn2+ atoms to form OV3Zn2 square pyramids that share corners with four OV3Zn trigonal pyramids, edges with four OV3Zn2 square pyramids, and edges with three OV2Zn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to three V2+ and one Zn2+ atom to form distorted OV3Zn trigonal pyramids that share corners with three OV3Zn2 square pyramids, corners with three OV3Zn trigonal pyramids, and an edgeedge with one OV2Zn2 trigonal pyramid. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded to two equivalent V2+ and two Zn2+ atoms to form OV2Zn2 trigonal pyramids that share corners with two equivalent OV3Zn2 square pyramids, corners with three OV3Zn trigonal pyramids, edges with three OV3Zn2 square pyramids, and an edgeedge with one OV3Zn trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded to two equivalent V2+ and two Zn2+ atoms to form OV2Zn2 trigonal pyramids that share corners with two equivalent OV3Zn2 square pyramids, corners with two equivalent OV2Zn2 trigonal pyramids, and edges with three OV3Zn2 square pyramids.