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Title: Materials Data on Ba3GeO5 by Materials Project

Abstract

Ba3GeO5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.23 Å. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.79 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ba2+ atoms to form distorted corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-778602
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; Ba3GeO5; Ba-Ge-O
OSTI Identifier:
1305648
DOI:
10.17188/1305648

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba3GeO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305648.
Persson, Kristin, & Project, Materials. Materials Data on Ba3GeO5 by Materials Project. United States. doi:10.17188/1305648.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba3GeO5 by Materials Project". United States. doi:10.17188/1305648. https://www.osti.gov/servlets/purl/1305648. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1305648,
title = {Materials Data on Ba3GeO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba3GeO5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.23 Å. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.79 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ba2+ atoms to form distorted corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom.},
doi = {10.17188/1305648},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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