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Title: Materials Data on GaAsH5CNO5 by Materials Project

Abstract

GaCAsNH5O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.06 Å. C2+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. As3+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. N3- is bonded in a tetrahedral geometry to one C2+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.07 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.69 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bondedmore » in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.75 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one As3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one As3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two equivalent Ga3+ atoms.« less

Publication Date:
Other Number(s):
mp-1203028
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; GaAsH5CNO5; As-C-Ga-H-N-O
OSTI Identifier:
1662909
DOI:
https://doi.org/10.17188/1662909

Citation Formats

The Materials Project. Materials Data on GaAsH5CNO5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1662909.
The Materials Project. Materials Data on GaAsH5CNO5 by Materials Project. United States. doi:https://doi.org/10.17188/1662909
The Materials Project. 2019. "Materials Data on GaAsH5CNO5 by Materials Project". United States. doi:https://doi.org/10.17188/1662909. https://www.osti.gov/servlets/purl/1662909. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1662909,
title = {Materials Data on GaAsH5CNO5 by Materials Project},
author = {The Materials Project},
abstractNote = {GaCAsNH5O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.06 Å. C2+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. As3+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. N3- is bonded in a tetrahedral geometry to one C2+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.07 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.69 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.75 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one As3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one As3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two equivalent Ga3+ atoms.},
doi = {10.17188/1662909},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}