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Title: Materials Data on CaCu by Materials Project

Abstract

CaCu crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.02–3.23 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.02–3.23 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.02–3.23 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.03–3.23 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.02–3.23 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.50 Å. In the second Cu site, Cu is bonded inmore » a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.50 Å. In the third Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. In the fourth Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. In the fifth Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.50 Å.« less

Publication Date:
Other Number(s):
mp-30471
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; CaCu; Ca-Cu
OSTI Identifier:
1204878
DOI:
10.17188/1204878

Citation Formats

The Materials Project. Materials Data on CaCu by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204878.
The Materials Project. Materials Data on CaCu by Materials Project. United States. doi:10.17188/1204878.
The Materials Project. 2020. "Materials Data on CaCu by Materials Project". United States. doi:10.17188/1204878. https://www.osti.gov/servlets/purl/1204878. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1204878,
title = {Materials Data on CaCu by Materials Project},
author = {The Materials Project},
abstractNote = {CaCu crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.02–3.23 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.02–3.23 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.02–3.23 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.03–3.23 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.02–3.23 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.50 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.50 Å. In the third Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. In the fourth Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. In the fifth Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.50 Å.},
doi = {10.17188/1204878},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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