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Title: Materials Data on CaCd2Cu9 by Materials Project

Abstract

CaCu9Cd2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to sixteen Cu and four equivalent Cd atoms. There are eight shorter (3.12 Å) and eight longer (3.32 Å) Ca–Cu bond lengths. All Ca–Cd bond lengths are 3.31 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Ca, eight Cu, and two equivalent Cd atoms to form distorted CuCa2Cd2Cu8 cuboctahedra that share corners with twenty CuCa2Cd2Cu8 cuboctahedra, edges with six CuCa2Cd3Cu7 cuboctahedra, and faces with nineteen CuCa2Cd2Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.72 Å. Both Cu–Cd bond lengths are 2.97 Å. In the second Cu site, Cu is bonded to eight Cu and four equivalent Cd atoms to form CuCd4Cu8 cuboctahedra that share corners with sixteen CuCa2Cd3Cu7 cuboctahedra, edges with two equivalent CuCd4Cu8 cuboctahedra, and faces with twenty CuCa2Cd3Cu7 cuboctahedra. All Cu–Cu bond lengths are 2.46 Å. All Cu–Cd bond lengths are 2.94 Å. In the third Cu site, Cu is bonded to two equivalent Ca, seven Cu, and three equivalent Cd atoms to form CuCa2Cd3Cu7 cuboctahedra that share corners with eighteen CuCa2Cd2Cu8 cuboctahedra, edges withmore » nine CuCa2Cd3Cu7 cuboctahedra, and faces with twenty CuCa2Cd2Cu8 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.58 Å) Cu–Cu bond lengths. There are one shorter (2.67 Å) and two longer (2.85 Å) Cu–Cd bond lengths. Cd is bonded in a 6-coordinate geometry to two equivalent Ca, twelve Cu, and one Cd atom. The Cd–Cd bond length is 2.90 Å.« less

Publication Date:
Other Number(s):
mp-1190573
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; CaCd2Cu9; Ca-Cd-Cu
OSTI Identifier:
1685655
DOI:
https://doi.org/10.17188/1685655

Citation Formats

The Materials Project. Materials Data on CaCd2Cu9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685655.
The Materials Project. Materials Data on CaCd2Cu9 by Materials Project. United States. doi:https://doi.org/10.17188/1685655
The Materials Project. 2019. "Materials Data on CaCd2Cu9 by Materials Project". United States. doi:https://doi.org/10.17188/1685655. https://www.osti.gov/servlets/purl/1685655. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1685655,
title = {Materials Data on CaCd2Cu9 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCu9Cd2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to sixteen Cu and four equivalent Cd atoms. There are eight shorter (3.12 Å) and eight longer (3.32 Å) Ca–Cu bond lengths. All Ca–Cd bond lengths are 3.31 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Ca, eight Cu, and two equivalent Cd atoms to form distorted CuCa2Cd2Cu8 cuboctahedra that share corners with twenty CuCa2Cd2Cu8 cuboctahedra, edges with six CuCa2Cd3Cu7 cuboctahedra, and faces with nineteen CuCa2Cd2Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.72 Å. Both Cu–Cd bond lengths are 2.97 Å. In the second Cu site, Cu is bonded to eight Cu and four equivalent Cd atoms to form CuCd4Cu8 cuboctahedra that share corners with sixteen CuCa2Cd3Cu7 cuboctahedra, edges with two equivalent CuCd4Cu8 cuboctahedra, and faces with twenty CuCa2Cd3Cu7 cuboctahedra. All Cu–Cu bond lengths are 2.46 Å. All Cu–Cd bond lengths are 2.94 Å. In the third Cu site, Cu is bonded to two equivalent Ca, seven Cu, and three equivalent Cd atoms to form CuCa2Cd3Cu7 cuboctahedra that share corners with eighteen CuCa2Cd2Cu8 cuboctahedra, edges with nine CuCa2Cd3Cu7 cuboctahedra, and faces with twenty CuCa2Cd2Cu8 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.58 Å) Cu–Cu bond lengths. There are one shorter (2.67 Å) and two longer (2.85 Å) Cu–Cd bond lengths. Cd is bonded in a 6-coordinate geometry to two equivalent Ca, twelve Cu, and one Cd atom. The Cd–Cd bond length is 2.90 Å.},
doi = {10.17188/1685655},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}