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Title: Materials Data on Ca5(GePd)6 by Materials Project

Abstract

Ca5(PdGe)6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six equivalent Ge atoms to form face-sharing CaGe6 octahedra. All Ca–Ge bond lengths are 3.07 Å. In the second Ca site, Ca is bonded to six equivalent Pd and six equivalent Ge atoms to form CaGe6Pd6 cuboctahedra that share corners with twelve equivalent CaGe6Pd6 cuboctahedra, faces with six equivalent CaGe6Pd6 cuboctahedra, and faces with two equivalent CaGe6 octahedra. All Ca–Pd bond lengths are 3.13 Å. All Ca–Ge bond lengths are 3.24 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Ca and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.60 Å. Ge is bonded in a 10-coordinate geometry to five Ca, four equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.71 Å.

Publication Date:
Other Number(s):
mp-1105294
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; Ca5(GePd)6; Ca-Ge-Pd
OSTI Identifier:
1656066
DOI:
https://doi.org/10.17188/1656066

Citation Formats

The Materials Project. Materials Data on Ca5(GePd)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656066.
The Materials Project. Materials Data on Ca5(GePd)6 by Materials Project. United States. doi:https://doi.org/10.17188/1656066
The Materials Project. 2020. "Materials Data on Ca5(GePd)6 by Materials Project". United States. doi:https://doi.org/10.17188/1656066. https://www.osti.gov/servlets/purl/1656066. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1656066,
title = {Materials Data on Ca5(GePd)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5(PdGe)6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six equivalent Ge atoms to form face-sharing CaGe6 octahedra. All Ca–Ge bond lengths are 3.07 Å. In the second Ca site, Ca is bonded to six equivalent Pd and six equivalent Ge atoms to form CaGe6Pd6 cuboctahedra that share corners with twelve equivalent CaGe6Pd6 cuboctahedra, faces with six equivalent CaGe6Pd6 cuboctahedra, and faces with two equivalent CaGe6 octahedra. All Ca–Pd bond lengths are 3.13 Å. All Ca–Ge bond lengths are 3.24 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Ca and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.60 Å. Ge is bonded in a 10-coordinate geometry to five Ca, four equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.71 Å.},
doi = {10.17188/1656066},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}