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Title: Materials Data on GaHSeO4 by Materials Project

Abstract

GaHSeO4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two GaHSeO4 sheets oriented in the (0, 0, 1) direction. Ga3+ is bonded to six O2- atoms to form edge-sharing GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.98–2.05 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.82 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ga3+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1194398
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; GaHSeO4; Ga-H-O-Se
OSTI Identifier:
1717072
DOI:
https://doi.org/10.17188/1717072

Citation Formats

The Materials Project. Materials Data on GaHSeO4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1717072.
The Materials Project. Materials Data on GaHSeO4 by Materials Project. United States. doi:https://doi.org/10.17188/1717072
The Materials Project. 2019. "Materials Data on GaHSeO4 by Materials Project". United States. doi:https://doi.org/10.17188/1717072. https://www.osti.gov/servlets/purl/1717072. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1717072,
title = {Materials Data on GaHSeO4 by Materials Project},
author = {The Materials Project},
abstractNote = {GaHSeO4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two GaHSeO4 sheets oriented in the (0, 0, 1) direction. Ga3+ is bonded to six O2- atoms to form edge-sharing GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.98–2.05 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.82 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ga3+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom.},
doi = {10.17188/1717072},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}