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Title: Materials Data on CaAsH5O6 by Materials Project

Abstract

CaAsH5O6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ca–O bond distances ranging from 2.32–2.71 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CaO6 octahedra and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 64–76°. There are a spread of As–O bond distances ranging from 1.69–1.83 Å. There are five 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 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å)more » H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth 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 (1.63 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one As5+ and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-754855
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; CaAsH5O6; As-Ca-H-O
OSTI Identifier:
1289607
DOI:
https://doi.org/10.17188/1289607

Citation Formats

The Materials Project. Materials Data on CaAsH5O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289607.
The Materials Project. Materials Data on CaAsH5O6 by Materials Project. United States. doi:https://doi.org/10.17188/1289607
The Materials Project. 2020. "Materials Data on CaAsH5O6 by Materials Project". United States. doi:https://doi.org/10.17188/1289607. https://www.osti.gov/servlets/purl/1289607. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1289607,
title = {Materials Data on CaAsH5O6 by Materials Project},
author = {The Materials Project},
abstractNote = {CaAsH5O6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ca–O bond distances ranging from 2.32–2.71 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CaO6 octahedra and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 64–76°. There are a spread of As–O bond distances ranging from 1.69–1.83 Å. There are five 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 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth 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 (1.63 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one As5+ and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one As5+ atom.},
doi = {10.17188/1289607},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}