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Title: Materials Data on CaAsHO5 by Materials Project

Abstract

CaAsHO5 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CaAsHO5 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 2.33–2.74 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 1.70–1.75 Å. H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca and one As atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one As, and one H atom. In the third Omore » site, O is bonded in a water-like geometry to one As and one H atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three equivalent Ca and one As atom. In the fifth O site, O is bonded in a single-bond geometry to one Ca atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196276
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; CaAsHO5; As-Ca-H-O
OSTI Identifier:
1708321
DOI:
https://doi.org/10.17188/1708321

Citation Formats

The Materials Project. Materials Data on CaAsHO5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1708321.
The Materials Project. Materials Data on CaAsHO5 by Materials Project. United States. doi:https://doi.org/10.17188/1708321
The Materials Project. 2019. "Materials Data on CaAsHO5 by Materials Project". United States. doi:https://doi.org/10.17188/1708321. https://www.osti.gov/servlets/purl/1708321. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1708321,
title = {Materials Data on CaAsHO5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaAsHO5 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CaAsHO5 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 2.33–2.74 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 1.70–1.75 Å. H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca and one As atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one As, and one H atom. In the third O site, O is bonded in a water-like geometry to one As and one H atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three equivalent Ca and one As atom. In the fifth O site, O is bonded in a single-bond geometry to one Ca atom.},
doi = {10.17188/1708321},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}