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Title: Materials Data on Be(GaO2)2 by Materials Project

Abstract

Be(GaO2)2 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with seven GaO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.65–1.67 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with seven GaO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.64–1.69 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BeO4 tetrahedra and corners with five GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four GaO4 tetrahedra. There is three shorter (1.86 Å) and one longer (1.88 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bondedmore » to four O2- atoms to form GaO4 tetrahedra that share corners with three BeO4 tetrahedra and corners with five GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.87 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms.« less

Publication Date:
Other Number(s):
mp-757917
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; Be(GaO2)2; Be-Ga-O
OSTI Identifier:
1290940
DOI:
https://doi.org/10.17188/1290940

Citation Formats

The Materials Project. Materials Data on Be(GaO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290940.
The Materials Project. Materials Data on Be(GaO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1290940
The Materials Project. 2020. "Materials Data on Be(GaO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1290940. https://www.osti.gov/servlets/purl/1290940. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1290940,
title = {Materials Data on Be(GaO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Be(GaO2)2 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with seven GaO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.65–1.67 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with seven GaO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.64–1.69 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BeO4 tetrahedra and corners with five GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four GaO4 tetrahedra. There is three shorter (1.86 Å) and one longer (1.88 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BeO4 tetrahedra and corners with five GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.87 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms.},
doi = {10.17188/1290940},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}