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Title: Materials Data on ErCd6 by Materials Project

Abstract

ErCd6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 11-coordinate geometry to seventeen Cd atoms. There are a spread of Er–Cd bond distances ranging from 3.29–3.66 Å. In the second Er site, Er is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Er–Cd bond distances ranging from 3.28–3.69 Å. In the third Er site, Er is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Er–Cd bond distances ranging from 3.28–3.62 Å. There are seventeen inequivalent Cd sites. In the first Cd site, Cd is bonded to three Er and nine Cd atoms to form a mixture of face and edge-sharing CdEr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.82–3.22 Å. In the second Cd site, Cd is bonded to two equivalent Er and ten Cd atoms to form distorted CdEr2Cd10 cuboctahedra that share corners with four CdEr2Cd10 cuboctahedra, an edgeedge with one CdEr2Cd10 cuboctahedra, and faces with six CdEr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.91–3.44 Å. In the thirdmore » Cd site, Cd is bonded to two equivalent Er and ten Cd atoms to form CdEr2Cd10 cuboctahedra that share corners with four CdEr2Cd10 cuboctahedra, an edgeedge with one CdEr2Cd10 cuboctahedra, and faces with six CdEr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.84–3.33 Å. In the fourth Cd site, Cd is bonded to three Er and nine Cd atoms to form a mixture of face and edge-sharing CdEr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.01–3.24 Å. In the fifth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Er and nine Cd atoms. All Cd–Cd bond lengths are 3.03 Å. In the sixth Cd site, Cd is bonded in a 10-coordinate geometry to three Er and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.86–3.11 Å. In the seventh Cd site, Cd is bonded to three Er and nine Cd atoms to form a mixture of face and edge-sharing CdEr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.84–3.22 Å. In the eighth Cd site, Cd is bonded in a 10-coordinate geometry to three Er and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.99–3.08 Å. In the ninth Cd site, Cd is bonded in a 10-coordinate geometry to three Er and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.72–3.10 Å. In the tenth Cd site, Cd is bonded in a 10-coordinate geometry to three Er and seven Cd atoms. There are one shorter (2.94 Å) and one longer (2.98 Å) Cd–Cd bond lengths. In the eleventh Cd site, Cd is bonded in a 8-coordinate geometry to one Er and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.69–3.07 Å. In the twelfth Cd site, Cd is bonded in a distorted q6 geometry to three Er and six Cd atoms. There are one shorter (2.92 Å) and two longer (2.98 Å) Cd–Cd bond lengths. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to three Er and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.96–3.05 Å. In the fourteenth Cd site, Cd is bonded in a 10-coordinate geometry to three Er and seven Cd atoms. In the fifteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Er and nine Cd atoms. There are one shorter (3.01 Å) and two longer (3.37 Å) Cd–Cd bond lengths. In the sixteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Er and nine Cd atoms. The Cd–Cd bond length is 3.01 Å. In the seventeenth Cd site, Cd is bonded to two equivalent Er and ten Cd atoms to form distorted CdEr2Cd10 cuboctahedra that share corners with four CdEr2Cd10 cuboctahedra, an edgeedge with one CdEr2Cd10 cuboctahedra, and faces with six CdEr3Cd9 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1227922
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; ErCd6; Cd-Er
OSTI Identifier:
1731772
DOI:
https://doi.org/10.17188/1731772

Citation Formats

The Materials Project. Materials Data on ErCd6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731772.
The Materials Project. Materials Data on ErCd6 by Materials Project. United States. doi:https://doi.org/10.17188/1731772
The Materials Project. 2020. "Materials Data on ErCd6 by Materials Project". United States. doi:https://doi.org/10.17188/1731772. https://www.osti.gov/servlets/purl/1731772. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1731772,
title = {Materials Data on ErCd6 by Materials Project},
author = {The Materials Project},
abstractNote = {ErCd6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 11-coordinate geometry to seventeen Cd atoms. There are a spread of Er–Cd bond distances ranging from 3.29–3.66 Å. In the second Er site, Er is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Er–Cd bond distances ranging from 3.28–3.69 Å. In the third Er site, Er is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Er–Cd bond distances ranging from 3.28–3.62 Å. There are seventeen inequivalent Cd sites. In the first Cd site, Cd is bonded to three Er and nine Cd atoms to form a mixture of face and edge-sharing CdEr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.82–3.22 Å. In the second Cd site, Cd is bonded to two equivalent Er and ten Cd atoms to form distorted CdEr2Cd10 cuboctahedra that share corners with four CdEr2Cd10 cuboctahedra, an edgeedge with one CdEr2Cd10 cuboctahedra, and faces with six CdEr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.91–3.44 Å. In the third Cd site, Cd is bonded to two equivalent Er and ten Cd atoms to form CdEr2Cd10 cuboctahedra that share corners with four CdEr2Cd10 cuboctahedra, an edgeedge with one CdEr2Cd10 cuboctahedra, and faces with six CdEr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.84–3.33 Å. In the fourth Cd site, Cd is bonded to three Er and nine Cd atoms to form a mixture of face and edge-sharing CdEr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.01–3.24 Å. In the fifth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Er and nine Cd atoms. All Cd–Cd bond lengths are 3.03 Å. In the sixth Cd site, Cd is bonded in a 10-coordinate geometry to three Er and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.86–3.11 Å. In the seventh Cd site, Cd is bonded to three Er and nine Cd atoms to form a mixture of face and edge-sharing CdEr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.84–3.22 Å. In the eighth Cd site, Cd is bonded in a 10-coordinate geometry to three Er and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.99–3.08 Å. In the ninth Cd site, Cd is bonded in a 10-coordinate geometry to three Er and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.72–3.10 Å. In the tenth Cd site, Cd is bonded in a 10-coordinate geometry to three Er and seven Cd atoms. There are one shorter (2.94 Å) and one longer (2.98 Å) Cd–Cd bond lengths. In the eleventh Cd site, Cd is bonded in a 8-coordinate geometry to one Er and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.69–3.07 Å. In the twelfth Cd site, Cd is bonded in a distorted q6 geometry to three Er and six Cd atoms. There are one shorter (2.92 Å) and two longer (2.98 Å) Cd–Cd bond lengths. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to three Er and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.96–3.05 Å. In the fourteenth Cd site, Cd is bonded in a 10-coordinate geometry to three Er and seven Cd atoms. In the fifteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Er and nine Cd atoms. There are one shorter (3.01 Å) and two longer (3.37 Å) Cd–Cd bond lengths. In the sixteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Er and nine Cd atoms. The Cd–Cd bond length is 3.01 Å. In the seventeenth Cd site, Cd is bonded to two equivalent Er and ten Cd atoms to form distorted CdEr2Cd10 cuboctahedra that share corners with four CdEr2Cd10 cuboctahedra, an edgeedge with one CdEr2Cd10 cuboctahedra, and faces with six CdEr3Cd9 cuboctahedra.},
doi = {10.17188/1731772},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}