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Title: Materials Data on InAs(H2O3)2 by Materials Project

Abstract

InAs(H2O3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.25 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longermore » (1.67 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one In3+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one In3+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-1195503
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; InAs(H2O3)2; As-H-In-O
OSTI Identifier:
1684425
DOI:
https://doi.org/10.17188/1684425

Citation Formats

The Materials Project. Materials Data on InAs(H2O3)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1684425.
The Materials Project. Materials Data on InAs(H2O3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1684425
The Materials Project. 2019. "Materials Data on InAs(H2O3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1684425. https://www.osti.gov/servlets/purl/1684425. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1684425,
title = {Materials Data on InAs(H2O3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {InAs(H2O3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.25 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one In3+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one In3+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms.},
doi = {10.17188/1684425},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}