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Title: Materials Data on Cu2AsO5 by Materials Project

Abstract

Cu2AsO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four equivalent CuO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Cu–O bond distances ranging from 1.84–2.03 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with four equivalent CuO5 trigonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.41 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with four equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–70°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+2.50+ and onemore » As5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu+2.50+ and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Cu+2.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.50+ and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-1197751
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; Cu2AsO5; As-Cu-O
OSTI Identifier:
1726803
DOI:
https://doi.org/10.17188/1726803

Citation Formats

The Materials Project. Materials Data on Cu2AsO5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1726803.
The Materials Project. Materials Data on Cu2AsO5 by Materials Project. United States. doi:https://doi.org/10.17188/1726803
The Materials Project. 2019. "Materials Data on Cu2AsO5 by Materials Project". United States. doi:https://doi.org/10.17188/1726803. https://www.osti.gov/servlets/purl/1726803. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1726803,
title = {Materials Data on Cu2AsO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2AsO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four equivalent CuO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Cu–O bond distances ranging from 1.84–2.03 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with four equivalent CuO5 trigonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.41 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with four equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–70°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+2.50+ and one As5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu+2.50+ and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Cu+2.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.50+ and one As5+ atom.},
doi = {10.17188/1726803},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}