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Title: Materials Data on AlGaCu2(AsO5)2 by Materials Project

Abstract

Cu2GaAl(AsO5)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one GaO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, corners with four AsO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.97–2.44 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one GaO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, corners with four AsO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.44 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with two AsO4 tetrahedra, and corners with two CuO5 trigonal bipyramids. There is two shorter (1.84 Å) and two longer (1.86 Å) Ga–O bond length. Al3+ is bonded to four O2- atoms to formmore » AlO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with two AsO4 tetrahedra, and corners with two CuO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, and corners with four CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, and corners with four CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ 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 distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one Ga3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one Ga3+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-1229072
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; AlGaCu2(AsO5)2; Al-As-Cu-Ga-O
OSTI Identifier:
1680160
DOI:
https://doi.org/10.17188/1680160

Citation Formats

The Materials Project. Materials Data on AlGaCu2(AsO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680160.
The Materials Project. Materials Data on AlGaCu2(AsO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1680160
The Materials Project. 2020. "Materials Data on AlGaCu2(AsO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1680160. https://www.osti.gov/servlets/purl/1680160. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1680160,
title = {Materials Data on AlGaCu2(AsO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2GaAl(AsO5)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one GaO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, corners with four AsO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.97–2.44 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one GaO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, corners with four AsO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.44 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with two AsO4 tetrahedra, and corners with two CuO5 trigonal bipyramids. There is two shorter (1.84 Å) and two longer (1.86 Å) Ga–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with two AsO4 tetrahedra, and corners with two CuO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, and corners with four CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, and corners with four CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ 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 distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one Ga3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one Ga3+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one As5+ atom.},
doi = {10.17188/1680160},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}