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Title: Materials Data on BaGeO3 by Materials Project

Abstract

BaGeO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.03 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.47–3.31 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–2.89 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.53–3.29 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.47–2.92 Å. There are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bondedmore » to four O2- atoms to form distorted corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.69–1.86 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.88 Å. In the fourth Ge4+ site, Ge4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Ge–O bond distances ranging from 1.87–1.96 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.72–1.86 Å. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.85 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a tetrahedral geometry to four Ba2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ge4+, and one O2- atom. The O–O bond length is 1.60 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ge4+, and one O2- atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ge4+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Ge4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Ge4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-676865
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; BaGeO3; Ba-Ge-O
OSTI Identifier:
1283187
DOI:
https://doi.org/10.17188/1283187

Citation Formats

The Materials Project. Materials Data on BaGeO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283187.
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The Materials Project. Materials Data on BaGeO3 by Materials Project. United States. doi:https://doi.org/10.17188/1283187
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The Materials Project. 2020. "Materials Data on BaGeO3 by Materials Project". United States. doi:https://doi.org/10.17188/1283187. https://www.osti.gov/servlets/purl/1283187. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1283187,
title = {Materials Data on BaGeO3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaGeO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.03 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.47–3.31 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–2.89 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.53–3.29 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.47–2.92 Å. There are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form distorted corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.69–1.86 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.88 Å. In the fourth Ge4+ site, Ge4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Ge–O bond distances ranging from 1.87–1.96 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.72–1.86 Å. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.85 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a tetrahedral geometry to four Ba2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ge4+, and one O2- atom. The O–O bond length is 1.60 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ge4+, and one O2- atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ge4+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Ge4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Ge4+ atoms.},
doi = {10.17188/1283187},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1283187
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