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Title: Materials Data on V5CuO12 by Materials Project

Abstract

V5CuO12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent V+4.60+ sites. In the first V+4.60+ site, V+4.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. In the second V+4.60+ site, V+4.60+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. In the third V+4.60+ site, V+4.60+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent VO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–64°. There are a spread of V–O bond distances ranging from 1.72–1.78 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent VO6 octahedra.more » There are a spread of Cu–O bond distances ranging from 2.01–2.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.60+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.60+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.60+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.60+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.60+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.60+ atoms.« less

Publication Date:
Other Number(s):
mp-777235
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; V5CuO12; Cu-O-V
OSTI Identifier:
1304976
DOI:
10.17188/1304976

Citation Formats

The Materials Project. Materials Data on V5CuO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304976.
The Materials Project. Materials Data on V5CuO12 by Materials Project. United States. doi:10.17188/1304976.
The Materials Project. 2020. "Materials Data on V5CuO12 by Materials Project". United States. doi:10.17188/1304976. https://www.osti.gov/servlets/purl/1304976. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1304976,
title = {Materials Data on V5CuO12 by Materials Project},
author = {The Materials Project},
abstractNote = {V5CuO12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent V+4.60+ sites. In the first V+4.60+ site, V+4.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. In the second V+4.60+ site, V+4.60+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. In the third V+4.60+ site, V+4.60+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent VO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–64°. There are a spread of V–O bond distances ranging from 1.72–1.78 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.60+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.60+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.60+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.60+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.60+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.60+ atoms.},
doi = {10.17188/1304976},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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