skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CaAsO5 by Materials Project

Abstract

CaAsO5 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CaAsO5 sheets oriented in the (0, 0, 1) direction. Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with four equivalent AsO4 tetrahedra, edges with three equivalent CaO7 pentagonal bipyramids, and an edgeedge with one AsO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.61 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent CaO7 pentagonal bipyramids and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the second O site, O is bonded to three equivalent Ca and one As atom to form a mixture of distorted edge and corner-sharing OCa3As tetrahedra. In the third O site, O is bonded in a single-bond geometry to one As atom. In the fourth O site, O is bonded in a single-bondmore » geometry to one Ca atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one As atom.« less

Publication Date:
Other Number(s):
mp-1197578
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; CaAsO5; As-Ca-O
OSTI Identifier:
1686388
DOI:
https://doi.org/10.17188/1686388

Citation Formats

The Materials Project. Materials Data on CaAsO5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1686388.
The Materials Project. Materials Data on CaAsO5 by Materials Project. United States. doi:https://doi.org/10.17188/1686388
The Materials Project. 2019. "Materials Data on CaAsO5 by Materials Project". United States. doi:https://doi.org/10.17188/1686388. https://www.osti.gov/servlets/purl/1686388. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1686388,
title = {Materials Data on CaAsO5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaAsO5 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CaAsO5 sheets oriented in the (0, 0, 1) direction. Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with four equivalent AsO4 tetrahedra, edges with three equivalent CaO7 pentagonal bipyramids, and an edgeedge with one AsO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.61 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent CaO7 pentagonal bipyramids and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the second O site, O is bonded to three equivalent Ca and one As atom to form a mixture of distorted edge and corner-sharing OCa3As tetrahedra. In the third O site, O is bonded in a single-bond geometry to one As atom. In the fourth O site, O is bonded in a single-bond geometry to one Ca atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one As atom.},
doi = {10.17188/1686388},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}