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

Abstract

Be(GaO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with eight GaO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.65–1.70 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with six GaO4 tetrahedra and an edgeedge with one GaO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.71 Å. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with eight GaO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.65–1.70 Å. In the fourth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with six GaO4 tetrahedra and an edgeedge with one GaO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.71 Å. There are eight inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two GaO4more » tetrahedra, corners with four BeO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.81–1.92 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two GaO4 tetrahedra, corners with four BeO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.93 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two GaO4 tetrahedra, corners with four BeO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.81–1.92 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BeO4 tetrahedra, corners with four GaO4 tetrahedra, and an edgeedge with one BeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.90 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two GaO4 tetrahedra, corners with four BeO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the sixth 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 1.87–1.90 Å. In the seventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BeO4 tetrahedra, corners with four GaO4 tetrahedra, and an edgeedge with one BeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.90 Å. In the eighth 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 1.87–1.90 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar 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 distorted trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar 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 distorted trigonal non-coplanar geometry to one Be2+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Be2+ and two Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Be2+ and two Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Be2+ and two Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Be2+ and two Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Be2+ and two Ga3+ atoms.« less

Publication Date:
Other Number(s):
mp-676950
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:
1283210
DOI:
https://doi.org/10.17188/1283210

Citation Formats

The Materials Project. Materials Data on Be(GaO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283210.
The Materials Project. Materials Data on Be(GaO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1283210
The Materials Project. 2020. "Materials Data on Be(GaO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1283210. https://www.osti.gov/servlets/purl/1283210. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1283210,
title = {Materials Data on Be(GaO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Be(GaO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with eight GaO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.65–1.70 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with six GaO4 tetrahedra and an edgeedge with one GaO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.71 Å. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with eight GaO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.65–1.70 Å. In the fourth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with six GaO4 tetrahedra and an edgeedge with one GaO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.71 Å. There are eight inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two GaO4 tetrahedra, corners with four BeO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.81–1.92 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two GaO4 tetrahedra, corners with four BeO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.93 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two GaO4 tetrahedra, corners with four BeO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.81–1.92 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BeO4 tetrahedra, corners with four GaO4 tetrahedra, and an edgeedge with one BeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.90 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two GaO4 tetrahedra, corners with four BeO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the sixth 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 1.87–1.90 Å. In the seventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BeO4 tetrahedra, corners with four GaO4 tetrahedra, and an edgeedge with one BeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.90 Å. In the eighth 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 1.87–1.90 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar 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 distorted trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar 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 distorted trigonal non-coplanar geometry to one Be2+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Be2+ and two Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Be2+ and two Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Be2+ and two Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Be2+ and two Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Be2+ and two Ga3+ atoms.},
doi = {10.17188/1283210},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}