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Title: Materials Data on Ba21Ge2O5 by Materials Project

Abstract

Ba21Ge2O5 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a single-bond geometry to three Ba, one Ge, and one O atom. There are two shorter (4.69 Å) and one longer (4.89 Å) Ba–Ba bond lengths. The Ba–Ge bond length is 3.95 Å. The Ba–O bond length is 2.72 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to two equivalent Ge and three O atoms. Both Ba–Ge bond lengths are 3.77 Å. There are one shorter (2.69 Å) and two longer (2.86 Å) Ba–O bond lengths. In the third Ba site, Ba is bonded in a 4-coordinate geometry to sixteen Ba atoms. All Ba–Ba bond lengths are 4.61 Å. In the fourth Ba site, Ba is bonded in a 2-coordinate geometry to fourteen Ba atoms. Ge is bonded to twelve Ba atoms to form GeBa12 cuboctahedra that share corners with six equivalent GeBa12 cuboctahedra and faces with eight OBa6 octahedra. There are two inequivalent O sites. In the first O site, O is bonded to six Ba atoms to form OBa6 octahedra that share corners with three equivalentmore » OBa6 octahedra, faces with three equivalent GeBa12 cuboctahedra, and a faceface with one OBa6 octahedra. The corner-sharing octahedral tilt angles are 30°. In the second O site, O is bonded to six equivalent Ba atoms to form OBa6 octahedra that share faces with four equivalent GeBa12 cuboctahedra and faces with four equivalent OBa6 octahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-559274
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; Ba21Ge2O5; Ba-Ge-O
OSTI Identifier:
1270754
DOI:
10.17188/1270754

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba21Ge2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270754.
Persson, Kristin, & Project, Materials. Materials Data on Ba21Ge2O5 by Materials Project. United States. doi:10.17188/1270754.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba21Ge2O5 by Materials Project". United States. doi:10.17188/1270754. https://www.osti.gov/servlets/purl/1270754. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1270754,
title = {Materials Data on Ba21Ge2O5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba21Ge2O5 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a single-bond geometry to three Ba, one Ge, and one O atom. There are two shorter (4.69 Å) and one longer (4.89 Å) Ba–Ba bond lengths. The Ba–Ge bond length is 3.95 Å. The Ba–O bond length is 2.72 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to two equivalent Ge and three O atoms. Both Ba–Ge bond lengths are 3.77 Å. There are one shorter (2.69 Å) and two longer (2.86 Å) Ba–O bond lengths. In the third Ba site, Ba is bonded in a 4-coordinate geometry to sixteen Ba atoms. All Ba–Ba bond lengths are 4.61 Å. In the fourth Ba site, Ba is bonded in a 2-coordinate geometry to fourteen Ba atoms. Ge is bonded to twelve Ba atoms to form GeBa12 cuboctahedra that share corners with six equivalent GeBa12 cuboctahedra and faces with eight OBa6 octahedra. There are two inequivalent O sites. In the first O site, O is bonded to six Ba atoms to form OBa6 octahedra that share corners with three equivalent OBa6 octahedra, faces with three equivalent GeBa12 cuboctahedra, and a faceface with one OBa6 octahedra. The corner-sharing octahedral tilt angles are 30°. In the second O site, O is bonded to six equivalent Ba atoms to form OBa6 octahedra that share faces with four equivalent GeBa12 cuboctahedra and faces with four equivalent OBa6 octahedra.},
doi = {10.17188/1270754},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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