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Title: Materials Data on CaCuGe by Materials Project

Abstract

CaCuGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Ge atoms. There are a spread of Ca–Cu bond distances ranging from 2.98–3.19 Å. There are a spread of Ca–Ge bond distances ranging from 3.03–3.21 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Ge atoms. There are a spread of Ca–Cu bond distances ranging from 3.17–3.24 Å. There are a spread of Ca–Ge bond distances ranging from 3.01–3.09 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Ge atoms. There are a spread of Ca–Cu bond distances ranging from 3.04–3.08 Å. There are a spread of Ca–Ge bond distances ranging from 3.13–3.23 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to six Ca, one Cu, and three Ge atoms. The Cu–Cu bond length is 2.94 Å. There are one shorter (2.51 Å) and two longer (2.53 Å) Cu–Ge bond lengths. In the second Cu site,more » Cu is bonded in a 10-coordinate geometry to six Ca, one Cu, and three equivalent Ge atoms. There are two shorter (2.53 Å) and one longer (2.59 Å) Cu–Ge bond lengths. In the third Cu site, Cu is bonded in a 10-coordinate geometry to six Ca and four Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.54–2.83 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three Cu, and one Ge atom. The Ge–Ge bond length is 2.76 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ca and four Cu atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three equivalent Cu, and one Ge atom.« less

Publication Date:
Other Number(s):
mp-21779
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; CaCuGe; Ca-Cu-Ge
OSTI Identifier:
1197161
DOI:
https://doi.org/10.17188/1197161

Citation Formats

The Materials Project. Materials Data on CaCuGe by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197161.
The Materials Project. Materials Data on CaCuGe by Materials Project. United States. doi:https://doi.org/10.17188/1197161
The Materials Project. 2020. "Materials Data on CaCuGe by Materials Project". United States. doi:https://doi.org/10.17188/1197161. https://www.osti.gov/servlets/purl/1197161. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1197161,
title = {Materials Data on CaCuGe by Materials Project},
author = {The Materials Project},
abstractNote = {CaCuGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Ge atoms. There are a spread of Ca–Cu bond distances ranging from 2.98–3.19 Å. There are a spread of Ca–Ge bond distances ranging from 3.03–3.21 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Ge atoms. There are a spread of Ca–Cu bond distances ranging from 3.17–3.24 Å. There are a spread of Ca–Ge bond distances ranging from 3.01–3.09 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Ge atoms. There are a spread of Ca–Cu bond distances ranging from 3.04–3.08 Å. There are a spread of Ca–Ge bond distances ranging from 3.13–3.23 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to six Ca, one Cu, and three Ge atoms. The Cu–Cu bond length is 2.94 Å. There are one shorter (2.51 Å) and two longer (2.53 Å) Cu–Ge bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to six Ca, one Cu, and three equivalent Ge atoms. There are two shorter (2.53 Å) and one longer (2.59 Å) Cu–Ge bond lengths. In the third Cu site, Cu is bonded in a 10-coordinate geometry to six Ca and four Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.54–2.83 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three Cu, and one Ge atom. The Ge–Ge bond length is 2.76 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ca and four Cu atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three equivalent Cu, and one Ge atom.},
doi = {10.17188/1197161},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}