Materials Data on VInCuO5 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1279991· OSTI ID:1279991

VCuInO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three InO6 octahedra and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of V–O bond distances ranging from 1.68–1.81 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CuO6 octahedra and corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of V–O bond distances ranging from 1.72–1.80 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with five VO4 tetrahedra, edges with two CuO6 octahedra, and edges with two InO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.48 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four VO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with four InO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.53 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with three VO4 tetrahedra, edges with two InO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of In–O bond distances ranging from 2.15–2.24 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four VO4 tetrahedra, an edgeedge with one InO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of In–O bond distances ranging from 2.17–2.23 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Cu2+ and three In3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Cu2+, and one In3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two In3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one In3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one In3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two equivalent Cu2+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one In3+ atom. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Cu2+ and two In3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Cu2+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1279991
• Report Number(s): mp-640894
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-In-O-V
VInCuO5
crystal structure