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Title: Materials Data on BaGa2(GeO4)2 by Materials Project

Abstract

BaGa2Ge2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.26 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.87 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GeO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.86 Å) Ga–O bond length. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four GaO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four GaO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Ge–O bond length. There are eight inequivalent O2- sites. In the firstmore » O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Ga3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one Ga3+, and one Ge4+ atom.« less

Publication Date:
Other Number(s):
mp-542459
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; BaGa2(GeO4)2; Ba-Ga-Ge-O
OSTI Identifier:
1266539
DOI:
https://doi.org/10.17188/1266539

Citation Formats

The Materials Project. Materials Data on BaGa2(GeO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266539.
The Materials Project. Materials Data on BaGa2(GeO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1266539
The Materials Project. 2020. "Materials Data on BaGa2(GeO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1266539. https://www.osti.gov/servlets/purl/1266539. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1266539,
title = {Materials Data on BaGa2(GeO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaGa2Ge2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.26 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.87 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GeO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.86 Å) Ga–O bond length. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four GaO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four GaO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Ge–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Ga3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ga3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one Ga3+, and one Ge4+ atom.},
doi = {10.17188/1266539},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}