Materials Data on V2ZnCoO7 by Materials Project

Abstract

ZnCoV2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CoO5 trigonal bipyramid and corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.68–1.79 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one VO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and an edgeedge with one VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.71–2.01 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form distorted VO4 tetrahedra that share corners with two equivalent CoO5 trigonal bipyramids and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.71–1.81 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO5 trigonal bipyramid, a cornercorner with one ZnO5 trigonal bipyramid, and corners with two equivalent CoO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.00–2.72 Å. In the second Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with five VO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.98–2.11 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.04–2.47 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.06–2.46 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Co2+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Co2+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Co2+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Co2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co2+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two Zn2+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two V5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Co2+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Co2+, and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+, one Co2+, and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two V5+ and one Co2+ atom.