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Title: Materials Data on Cu3(AsO4)2 by Materials Project

Abstract

Cu3(AsO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.98 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five equivalent AsO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.50 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five equivalent CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one As5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the fourth O2-more » site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one As5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-21209
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; Cu3(AsO4)2; As-Cu-O
OSTI Identifier:
1196485
DOI:
10.17188/1196485

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cu3(AsO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1196485.
Persson, Kristin, & Project, Materials. Materials Data on Cu3(AsO4)2 by Materials Project. United States. doi:10.17188/1196485.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cu3(AsO4)2 by Materials Project". United States. doi:10.17188/1196485. https://www.osti.gov/servlets/purl/1196485. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1196485,
title = {Materials Data on Cu3(AsO4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cu3(AsO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.98 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five equivalent AsO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.50 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five equivalent CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one As5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one As5+ atom.},
doi = {10.17188/1196485},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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