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Title: Materials Data on Y13Cd58 by Materials Project

Abstract

Y13Cd58 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.38–3.56 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to thirteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.22–3.58 Å. In the third Y site, Y is bonded in a 7-coordinate geometry to fifteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.26–3.72 Å. In the fourth Y site, Y is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.12–3.89 Å. There are twelve inequivalent Cd sites. In the first Cd site, Cd is bonded in a 1-coordinate geometry to three Y and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.82–3.37 Å. In the second Cd site, Cd is bonded in a body-centered cubic geometry to eight Cd atoms. There are two shorter (2.86 Å) and four longer (2.93 Å) Cd–Cd bond lengths. In themore » third Cd site, Cd is bonded to two equivalent Y and ten Cd atoms to form face-sharing CdY2Cd10 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.88–3.18 Å. In the fourth Cd site, Cd is bonded in a 10-coordinate geometry to four Y and six Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.85–3.06 Å. In the fifth Cd site, Cd is bonded in a 11-coordinate geometry to five Y and six equivalent Cd atoms. All Cd–Cd bond lengths are 2.92 Å. In the sixth Cd site, Cd is bonded in a 12-coordinate geometry to four Y and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.85–3.16 Å. In the seventh Cd site, Cd is bonded to three equivalent Y and nine Cd atoms to form face-sharing CdY3Cd9 cuboctahedra. All Cd–Cd bond lengths are 2.94 Å. In the eighth Cd site, Cd is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Cd atoms. In the ninth Cd site, Cd is bonded in a 10-coordinate geometry to four Y and six Cd atoms. There are two shorter (2.89 Å) and one longer (2.93 Å) Cd–Cd bond lengths. In the tenth Cd site, Cd is bonded in a 9-coordinate geometry to three Y and six Cd atoms. There are two shorter (2.88 Å) and two longer (3.12 Å) Cd–Cd bond lengths. In the eleventh Cd site, Cd is bonded in a 11-coordinate geometry to four Y and seven Cd atoms. There are one shorter (3.31 Å) and one longer (3.40 Å) Cd–Cd bond lengths. In the twelfth Cd site, Cd is bonded in a 12-coordinate geometry to three Y and nine Cd atoms. Both Cd–Cd bond lengths are 3.14 Å.« less

Publication Date:
Other Number(s):
mp-582709
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; Y13Cd58; Cd-Y
OSTI Identifier:
1276998
DOI:
https://doi.org/10.17188/1276998

Citation Formats

The Materials Project. Materials Data on Y13Cd58 by Materials Project. United States: N. p., 2015. Web. doi:10.17188/1276998.
The Materials Project. Materials Data on Y13Cd58 by Materials Project. United States. doi:https://doi.org/10.17188/1276998
The Materials Project. 2015. "Materials Data on Y13Cd58 by Materials Project". United States. doi:https://doi.org/10.17188/1276998. https://www.osti.gov/servlets/purl/1276998. Pub date:Mon Mar 09 00:00:00 EDT 2015
@article{osti_1276998,
title = {Materials Data on Y13Cd58 by Materials Project},
author = {The Materials Project},
abstractNote = {Y13Cd58 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.38–3.56 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to thirteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.22–3.58 Å. In the third Y site, Y is bonded in a 7-coordinate geometry to fifteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.26–3.72 Å. In the fourth Y site, Y is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.12–3.89 Å. There are twelve inequivalent Cd sites. In the first Cd site, Cd is bonded in a 1-coordinate geometry to three Y and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.82–3.37 Å. In the second Cd site, Cd is bonded in a body-centered cubic geometry to eight Cd atoms. There are two shorter (2.86 Å) and four longer (2.93 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to two equivalent Y and ten Cd atoms to form face-sharing CdY2Cd10 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.88–3.18 Å. In the fourth Cd site, Cd is bonded in a 10-coordinate geometry to four Y and six Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.85–3.06 Å. In the fifth Cd site, Cd is bonded in a 11-coordinate geometry to five Y and six equivalent Cd atoms. All Cd–Cd bond lengths are 2.92 Å. In the sixth Cd site, Cd is bonded in a 12-coordinate geometry to four Y and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.85–3.16 Å. In the seventh Cd site, Cd is bonded to three equivalent Y and nine Cd atoms to form face-sharing CdY3Cd9 cuboctahedra. All Cd–Cd bond lengths are 2.94 Å. In the eighth Cd site, Cd is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Cd atoms. In the ninth Cd site, Cd is bonded in a 10-coordinate geometry to four Y and six Cd atoms. There are two shorter (2.89 Å) and one longer (2.93 Å) Cd–Cd bond lengths. In the tenth Cd site, Cd is bonded in a 9-coordinate geometry to three Y and six Cd atoms. There are two shorter (2.88 Å) and two longer (3.12 Å) Cd–Cd bond lengths. In the eleventh Cd site, Cd is bonded in a 11-coordinate geometry to four Y and seven Cd atoms. There are one shorter (3.31 Å) and one longer (3.40 Å) Cd–Cd bond lengths. In the twelfth Cd site, Cd is bonded in a 12-coordinate geometry to three Y and nine Cd atoms. Both Cd–Cd bond lengths are 3.14 Å.},
doi = {10.17188/1276998},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2015},
month = {3}
}