Materials Data on VCo3O8 by Materials Project

Abstract

VCo3O8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six CoO6 octahedra and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of V–O bond distances ranging from 1.78–2.07 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Co–O bond distances ranging from 1.83–1.99 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.84–1.94 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Co–O bond distances ranging from 1.88–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Co+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Co+3.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Co+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Co+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and two Co+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and two Co+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Co+3.67+ atoms.