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Title: Materials Data on Cd5Cu2 by Materials Project

Abstract

Cu2Cd5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Cu and ten Cd atoms to form distorted CuCd10Cu2 cuboctahedra that share corners with four equivalent CuCd10Cu2 cuboctahedra, faces with two equivalent CdCd6Cu6 cuboctahedra, and faces with six equivalent CuCd10Cu2 cuboctahedra. Both Cu–Cu bond lengths are 2.78 Å. There are a spread of Cu–Cd bond distances ranging from 2.73–3.14 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to nine Cd atoms. There are six shorter (2.63 Å) and three longer (2.95 Å) Cu–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 1-coordinate geometry to four Cu and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.96–3.25 Å. In the second Cd site, Cd is bonded in a 3-coordinate geometry to three Cu and eight equivalent Cd atoms. In the third Cd site, Cd is bonded to six equivalent Cu and six equivalent Cd atoms to form distorted CdCd6Cu6 cuboctahedra that share faces with two equivalent CdCd6Cu6 cuboctahedra and faces with sixmore » equivalent CuCd10Cu2 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-30696
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; Cd5Cu2; Cd-Cu
OSTI Identifier:
1205057
DOI:
https://doi.org/10.17188/1205057

Citation Formats

The Materials Project. Materials Data on Cd5Cu2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205057.
The Materials Project. Materials Data on Cd5Cu2 by Materials Project. United States. doi:https://doi.org/10.17188/1205057
The Materials Project. 2020. "Materials Data on Cd5Cu2 by Materials Project". United States. doi:https://doi.org/10.17188/1205057. https://www.osti.gov/servlets/purl/1205057. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1205057,
title = {Materials Data on Cd5Cu2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2Cd5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Cu and ten Cd atoms to form distorted CuCd10Cu2 cuboctahedra that share corners with four equivalent CuCd10Cu2 cuboctahedra, faces with two equivalent CdCd6Cu6 cuboctahedra, and faces with six equivalent CuCd10Cu2 cuboctahedra. Both Cu–Cu bond lengths are 2.78 Å. There are a spread of Cu–Cd bond distances ranging from 2.73–3.14 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to nine Cd atoms. There are six shorter (2.63 Å) and three longer (2.95 Å) Cu–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 1-coordinate geometry to four Cu and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.96–3.25 Å. In the second Cd site, Cd is bonded in a 3-coordinate geometry to three Cu and eight equivalent Cd atoms. In the third Cd site, Cd is bonded to six equivalent Cu and six equivalent Cd atoms to form distorted CdCd6Cu6 cuboctahedra that share faces with two equivalent CdCd6Cu6 cuboctahedra and faces with six equivalent CuCd10Cu2 cuboctahedra.},
doi = {10.17188/1205057},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}