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Title: Materials Data on CaAsH3O5 by Materials Project

Abstract

CaHAsO4.H2O crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CaHAsO4.H2O sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded to seven O2- 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 2.36–2.76 Å. As5+ is bonded to four O2- 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 1.70–1.77 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length ismore » 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one As5+, and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-721328
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; CaAsH3O5; As-Ca-H-O
OSTI Identifier:
1287358
DOI:
https://doi.org/10.17188/1287358

Citation Formats

The Materials Project. Materials Data on CaAsH3O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287358.
The Materials Project. Materials Data on CaAsH3O5 by Materials Project. United States. doi:https://doi.org/10.17188/1287358
The Materials Project. 2020. "Materials Data on CaAsH3O5 by Materials Project". United States. doi:https://doi.org/10.17188/1287358. https://www.osti.gov/servlets/purl/1287358. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1287358,
title = {Materials Data on CaAsH3O5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaHAsO4.H2O crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CaHAsO4.H2O sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded to seven O2- 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 2.36–2.76 Å. As5+ is bonded to four O2- 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 1.70–1.77 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one As5+, and one H1+ atom.},
doi = {10.17188/1287358},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}