Materials Data on V3Co10AsO20 by Materials Project

Abstract

V3Co10AsO20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There is three shorter (1.74 Å) and one longer (1.81 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of V–O bond distances ranging from 1.72–1.84 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with seven CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of V–O bond distances ranging from 1.70–1.82 Å. There are eight inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, corners with three VO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Co–O bond distances ranging from 2.02–2.17 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three VO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Co–O bond distances ranging from 2.04–2.26 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three VO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Co–O bond distances ranging from 2.08–2.18 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one VO4 tetrahedra, edges with two equivalent AsO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Co–O bond distances ranging from 2.08–2.25 Å. In the fifth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one AsO6 octahedra, corners with seven CoO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Co–O bond distances ranging from 1.90–2.00 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent CoO4 tetrahedra, corners with four VO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 2.07–2.21 Å. In the seventh Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent AsO6 octahedra, and edges with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Co–O bond distances ranging from 2.13–2.18 Å. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with four VO4 tetrahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.18 Å. As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one CoO4 tetrahedra and edges with ten CoO6 octahedra. There are a spread of As–O bond distances ranging from 1.85–1.91 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to six Co2+ atoms to form OCo6 octahedra that share corners with two equivalent OCo6 octahedra, corners with two OVCo3 trigonal pyramids, and edges with seven OCo4As square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Co2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Co2+ atoms. In the fourth O2- site, O2- is bonded to one V5+ and three Co2+ atoms to form distorted OVCo3 trigonal pyramids that share a cornercorner with one OCo6 octahedra, corners with two equivalent OCo3As tetrahedra, corners with two equivalent OVCo3 trigonal pyramids, and edges with two equivalent OCo4As square pyramids. The corner-sharing octahedral tilt angles are 8°. In the fifth O2- site, O2- is bonded to one V5+ and three Co2+ atoms to form distorted OVCo3 trigonal pyramids that share a cornercorner with one OCo6 octahedra, corners with two equivalent OVCo3 trigonal pyramids, edges with two equivalent OCo4As square pyramids, and an edgeedge with one OCo3As tetrahedra. The corner-sharing octahedral tilt angles are 2°. In the sixth O2- site, O2- is bonded to four Co2+ and one As5+ atom to form OCo4As square pyramids that share corners with three OCo4As square pyramids, edges with two equivalent OCo6 octahedra, edges with two OCo4As square pyramids, an edgeedge with one OCo3As tetrahedra, and edges with two OVCo3 trigonal pyramids. In the seventh O2- site, O2- is bonded to three Co2+ and one As5+ atom to form distorted OCo3As tetrahedra that share a cornercorner with one OCo4As square pyramid, a cornercorner with one OCo4 tetrahedra, corners with two equivalent OVCo3 trigonal pyramids, edges with two equivalent OCo4As square pyramids, and an edgeedge with one OVCo3 trigonal pyramid. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Co2+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V5+ and three Co2+ atoms. In the tenth O2- site, O2- is bonded to four Co2+ and one As5+ atom to form OCo4As square pyramids that share corners with four OCo4As square pyramids, a cornercorner with one OCo3As tetrahedra, edges with three equivalent OCo6 octahedra, and edges with two equivalent OCo4As square pyramids. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Co2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Co2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded to four Co2+ atoms to form corner-sharing OCo4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one V5+ and two Co2+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Co2+ atoms.