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Title: Materials Data on NdCd6 by Materials Project

Abstract

NdCd6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to seventeen Cd atoms. There are a spread of Nd–Cd bond distances ranging from 3.33–3.68 Å. In the second Nd site, Nd is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Nd–Cd bond distances ranging from 3.33–3.70 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are a spread of Nd–Cd bond distances ranging from 3.33–3.68 Å. There are seventeen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to three Nd and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.89–3.16 Å. In the second Cd site, Cd is bonded in a 11-coordinate geometry to three Nd and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.95–3.10 Å. In the third Cd site, Cd is bonded in a 10-coordinate geometry to three Nd and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.18more » Å. In the fourth Cd site, Cd is bonded to three Nd and nine Cd atoms to form a mixture of face and edge-sharing CdNd3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.84–3.19 Å. In the fifth Cd site, Cd is bonded to two equivalent Nd and ten Cd atoms to form distorted CdNd2Cd10 cuboctahedra that share corners with two equivalent CdNd2Cd10 cuboctahedra, an edgeedge with one CdNd2Cd10 cuboctahedra, and faces with six CdNd3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.84–3.41 Å. In the sixth Cd site, Cd is bonded in a 10-coordinate geometry to three Nd and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.00–3.18 Å. In the seventh Cd site, Cd is bonded to three Nd and nine Cd atoms to form a mixture of face and edge-sharing CdNd3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.91–3.20 Å. In the eighth Cd site, Cd is bonded to three Nd and nine Cd atoms to form a mixture of face and edge-sharing CdNd3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.87–3.20 Å. In the ninth Cd site, Cd is bonded in a 8-coordinate geometry to one Nd and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.74–3.03 Å. In the tenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Nd and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.88–3.45 Å. In the eleventh Cd site, Cd is bonded in a 9-coordinate geometry to two equivalent Nd and seven Cd atoms. All Cd–Cd bond lengths are 3.05 Å. In the twelfth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Nd and nine Cd atoms. The Cd–Cd bond length is 3.01 Å. In the thirteenth Cd site, Cd is bonded to two equivalent Nd and ten Cd atoms to form distorted CdNd2Cd10 cuboctahedra that share corners with two equivalent CdNd2Cd10 cuboctahedra, an edgeedge with one CdNd2Cd10 cuboctahedra, and faces with six CdNd3Cd9 cuboctahedra. In the fourteenth Cd site, Cd is bonded in a 10-coordinate geometry to three Nd and seven Cd atoms. There are one shorter (3.03 Å) and one longer (3.14 Å) Cd–Cd bond lengths. In the fifteenth Cd site, Cd is bonded in a 10-coordinate geometry to three Nd and seven Cd atoms. The Cd–Cd bond length is 3.02 Å. In the sixteenth Cd site, Cd is bonded in a 10-coordinate geometry to two equivalent Nd and eight Cd atoms. In the seventeenth Cd site, Cd is bonded in a distorted q6 geometry to three Nd and six Cd atoms. The Cd–Cd bond length is 2.91 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1221195
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; NdCd6; Cd-Nd
OSTI Identifier:
1695128
DOI:
https://doi.org/10.17188/1695128

Citation Formats

The Materials Project. Materials Data on NdCd6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1695128.
The Materials Project. Materials Data on NdCd6 by Materials Project. United States. doi:https://doi.org/10.17188/1695128
The Materials Project. 2020. "Materials Data on NdCd6 by Materials Project". United States. doi:https://doi.org/10.17188/1695128. https://www.osti.gov/servlets/purl/1695128. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1695128,
title = {Materials Data on NdCd6 by Materials Project},
author = {The Materials Project},
abstractNote = {NdCd6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to seventeen Cd atoms. There are a spread of Nd–Cd bond distances ranging from 3.33–3.68 Å. In the second Nd site, Nd is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Nd–Cd bond distances ranging from 3.33–3.70 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are a spread of Nd–Cd bond distances ranging from 3.33–3.68 Å. There are seventeen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to three Nd and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.89–3.16 Å. In the second Cd site, Cd is bonded in a 11-coordinate geometry to three Nd and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.95–3.10 Å. In the third Cd site, Cd is bonded in a 10-coordinate geometry to three Nd and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.18 Å. In the fourth Cd site, Cd is bonded to three Nd and nine Cd atoms to form a mixture of face and edge-sharing CdNd3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.84–3.19 Å. In the fifth Cd site, Cd is bonded to two equivalent Nd and ten Cd atoms to form distorted CdNd2Cd10 cuboctahedra that share corners with two equivalent CdNd2Cd10 cuboctahedra, an edgeedge with one CdNd2Cd10 cuboctahedra, and faces with six CdNd3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.84–3.41 Å. In the sixth Cd site, Cd is bonded in a 10-coordinate geometry to three Nd and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.00–3.18 Å. In the seventh Cd site, Cd is bonded to three Nd and nine Cd atoms to form a mixture of face and edge-sharing CdNd3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.91–3.20 Å. In the eighth Cd site, Cd is bonded to three Nd and nine Cd atoms to form a mixture of face and edge-sharing CdNd3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.87–3.20 Å. In the ninth Cd site, Cd is bonded in a 8-coordinate geometry to one Nd and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.74–3.03 Å. In the tenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Nd and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.88–3.45 Å. In the eleventh Cd site, Cd is bonded in a 9-coordinate geometry to two equivalent Nd and seven Cd atoms. All Cd–Cd bond lengths are 3.05 Å. In the twelfth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Nd and nine Cd atoms. The Cd–Cd bond length is 3.01 Å. In the thirteenth Cd site, Cd is bonded to two equivalent Nd and ten Cd atoms to form distorted CdNd2Cd10 cuboctahedra that share corners with two equivalent CdNd2Cd10 cuboctahedra, an edgeedge with one CdNd2Cd10 cuboctahedra, and faces with six CdNd3Cd9 cuboctahedra. In the fourteenth Cd site, Cd is bonded in a 10-coordinate geometry to three Nd and seven Cd atoms. There are one shorter (3.03 Å) and one longer (3.14 Å) Cd–Cd bond lengths. In the fifteenth Cd site, Cd is bonded in a 10-coordinate geometry to three Nd and seven Cd atoms. The Cd–Cd bond length is 3.02 Å. In the sixteenth Cd site, Cd is bonded in a 10-coordinate geometry to two equivalent Nd and eight Cd atoms. In the seventeenth Cd site, Cd is bonded in a distorted q6 geometry to three Nd and six Cd atoms. The Cd–Cd bond length is 2.91 Å.},
doi = {10.17188/1695128},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}