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Title: Materials Data on V2Cu3O11 by Materials Project

Abstract

V2(CuO3)3O2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four water molecules and one V2(CuO3)3 framework. In the V2(CuO3)3 framework, V is bonded to four O atoms to form VO4 tetrahedra that share corners with six CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 1.69–1.84 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four equivalent CuO6 octahedra. There is two shorter (1.91 Å) and four longer (2.05 Å) Cu–O bond length. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.85–2.54 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one V and two Cu atoms. In the second O site, O is bonded in amore » distorted trigonal planar geometry to one V and two equivalent Cu atoms. In the third O site, O is bonded in a linear geometry to two equivalent V atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms.« less

Publication Date:
Other Number(s):
mp-1208093
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; V2Cu3O11; Cu-O-V
OSTI Identifier:
1652160
DOI:
https://doi.org/10.17188/1652160

Citation Formats

The Materials Project. Materials Data on V2Cu3O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652160.
The Materials Project. Materials Data on V2Cu3O11 by Materials Project. United States. doi:https://doi.org/10.17188/1652160
The Materials Project. 2020. "Materials Data on V2Cu3O11 by Materials Project". United States. doi:https://doi.org/10.17188/1652160. https://www.osti.gov/servlets/purl/1652160. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1652160,
title = {Materials Data on V2Cu3O11 by Materials Project},
author = {The Materials Project},
abstractNote = {V2(CuO3)3O2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four water molecules and one V2(CuO3)3 framework. In the V2(CuO3)3 framework, V is bonded to four O atoms to form VO4 tetrahedra that share corners with six CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 1.69–1.84 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four equivalent CuO6 octahedra. There is two shorter (1.91 Å) and four longer (2.05 Å) Cu–O bond length. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.85–2.54 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one V and two Cu atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one V and two equivalent Cu atoms. In the third O site, O is bonded in a linear geometry to two equivalent V atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms.},
doi = {10.17188/1652160},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}