Materials Data on V2CoO7 by Materials Project

Abstract

V2CoO7 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 corners with three CoO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of V–O bond distances ranging from 1.62–1.85 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.07 Å. In the third V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with three CoO6 octahedra, a cornercorner with one VO4 tetrahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of V–O bond distances ranging from 1.68–2.09 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of V–O bond distances ranging from 1.71–1.85 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three VO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, an edgeedge with one CoO6 octahedra, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.81–1.94 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.81–1.94 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Co4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one Co4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Co4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Co4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Co4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two V5+ and one Co4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Co4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Co4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Co4+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to two V5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Co4+ atom.