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Title: Materials Data on Ba8Ge43Pd3 by Materials Project

Abstract

Ba8Pd3Ge43 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.42–3.74 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.63–3.92 Å. In the third Ba site, Ba is bonded in a 12-coordinate geometry to two equivalent Pd and ten Ge atoms. Both Ba–Pd bond lengths are 3.85 Å. There are a spread of Ba–Ge bond distances ranging from 3.62–3.89 Å. Pd is bonded to two equivalent Ba and four Ge atoms to form PdBa2Ge4 tetrahedra that share corners with two equivalent PdBa2Ge4 tetrahedra and corners with four equivalent GeBa4Ge4 tetrahedra. All Pd–Ge bond lengths are 2.45 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded to four Ba and four Ge atoms to form distorted GeBa4Ge4 tetrahedra that share corners with four equivalent PdBa2Ge4 tetrahedra and corners with four equivalent GeBa4Ge4 tetrahedra. All Ge–Ge bond lengths are 2.58 Å. In themore » second Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.48 Å) and three longer (2.54 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.54 Å) and three longer (2.56 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.52–2.57 Å. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.50–2.58 Å. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. The Ge–Ge bond length is 2.60 Å. In the seventh Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Pd, and three Ge atoms. The Ge–Ge bond length is 2.62 Å. In the eighth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Pd, and three Ge atoms. In the ninth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1228873
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; Ba8Ge43Pd3; Ba-Ge-Pd
OSTI Identifier:
1732644
DOI:
https://doi.org/10.17188/1732644

Citation Formats

The Materials Project. Materials Data on Ba8Ge43Pd3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732644.
The Materials Project. Materials Data on Ba8Ge43Pd3 by Materials Project. United States. doi:https://doi.org/10.17188/1732644
The Materials Project. 2020. "Materials Data on Ba8Ge43Pd3 by Materials Project". United States. doi:https://doi.org/10.17188/1732644. https://www.osti.gov/servlets/purl/1732644. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1732644,
title = {Materials Data on Ba8Ge43Pd3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba8Pd3Ge43 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.42–3.74 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.63–3.92 Å. In the third Ba site, Ba is bonded in a 12-coordinate geometry to two equivalent Pd and ten Ge atoms. Both Ba–Pd bond lengths are 3.85 Å. There are a spread of Ba–Ge bond distances ranging from 3.62–3.89 Å. Pd is bonded to two equivalent Ba and four Ge atoms to form PdBa2Ge4 tetrahedra that share corners with two equivalent PdBa2Ge4 tetrahedra and corners with four equivalent GeBa4Ge4 tetrahedra. All Pd–Ge bond lengths are 2.45 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded to four Ba and four Ge atoms to form distorted GeBa4Ge4 tetrahedra that share corners with four equivalent PdBa2Ge4 tetrahedra and corners with four equivalent 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 (2.48 Å) and three longer (2.54 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.54 Å) and three longer (2.56 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.52–2.57 Å. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.50–2.58 Å. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. The Ge–Ge bond length is 2.60 Å. In the seventh Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Pd, and three Ge atoms. The Ge–Ge bond length is 2.62 Å. In the eighth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Pd, and three Ge atoms. In the ninth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms.},
doi = {10.17188/1732644},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}