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Title: Materials Data on CaBeAsO5 by Materials Project

Abstract

CaBeAsO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.72 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three equivalent AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.66 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent BeO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one As atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one As atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca, one Be, and one As atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one As atom. In the fifth Omore » site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Be atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196768
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CaBeAsO5; As-Be-Ca-O
OSTI Identifier:
1704989
DOI:
https://doi.org/10.17188/1704989

Citation Formats

The Materials Project. Materials Data on CaBeAsO5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1704989.
The Materials Project. Materials Data on CaBeAsO5 by Materials Project. United States. doi:https://doi.org/10.17188/1704989
The Materials Project. 2019. "Materials Data on CaBeAsO5 by Materials Project". United States. doi:https://doi.org/10.17188/1704989. https://www.osti.gov/servlets/purl/1704989. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1704989,
title = {Materials Data on CaBeAsO5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaBeAsO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.72 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three equivalent AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.66 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent BeO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one As atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one As atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca, one Be, and one As atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one As atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Be atom.},
doi = {10.17188/1704989},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}