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Title: Materials Data on Ba8Ge43 by Materials Project

Abstract

Ba8Ge43 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to fourteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.44–3.54 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.48–3.88 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Ba and four equivalent Ge atoms to form distorted corner-sharing GeBa4Ge4 tetrahedra. All Ge–Ge bond lengths are 2.58 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.50 Å) and three longer (2.61 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. There are two shorter (2.56 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to two equivalent Ba and three Ge atoms. The Ge–Ge bond lengthmore » is 2.57 Å. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. The Ge–Ge bond length is 2.49 Å.« less

Publication Date:
Other Number(s):
mp-1199827
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; Ba8Ge43; Ba-Ge
OSTI Identifier:
1651549
DOI:
https://doi.org/10.17188/1651549

Citation Formats

The Materials Project. Materials Data on Ba8Ge43 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1651549.
The Materials Project. Materials Data on Ba8Ge43 by Materials Project. United States. doi:https://doi.org/10.17188/1651549
The Materials Project. 2019. "Materials Data on Ba8Ge43 by Materials Project". United States. doi:https://doi.org/10.17188/1651549. https://www.osti.gov/servlets/purl/1651549. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1651549,
title = {Materials Data on Ba8Ge43 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba8Ge43 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to fourteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.44–3.54 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.48–3.88 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Ba and four equivalent Ge atoms to form distorted corner-sharing GeBa4Ge4 tetrahedra. All Ge–Ge bond lengths are 2.58 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.50 Å) and three longer (2.61 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. There are two shorter (2.56 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to two equivalent Ba and three Ge atoms. The Ge–Ge bond length is 2.57 Å. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. The Ge–Ge bond length is 2.49 Å.},
doi = {10.17188/1651549},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}