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Title: Materials Data on Cd85Pd27 by Materials Project

Abstract

Pd27Cd85 is beta Plutonium-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are eleven inequivalent Pd sites. In the first Pd site, Pd is bonded to twelve Cd atoms to form a mixture of distorted corner and face-sharing PdCd12 cuboctahedra. There are a spread of Pd–Cd bond distances ranging from 2.89–3.14 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to ten Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.83–3.12 Å. In the third Pd site, Pd is bonded to twelve Cd atoms to form PdCd12 cuboctahedra that share a faceface with one PdCd12 cuboctahedra and a faceface with one CdCd6Pd6 cuboctahedra. There are a spread of Pd–Cd bond distances ranging from 2.85–3.07 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to ten Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.81–3.09 Å. In the fifth Pd site, Pd is bonded in a 9-coordinate geometry to nine Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.82–3.03 Å. In the sixth Pd site, Pd is bonded in a 11-coordinate geometry to eleven Cdmore » atoms. There are a spread of Pd–Cd bond distances ranging from 2.90–3.14 Å. In the seventh Pd site, Pd is bonded in a 10-coordinate geometry to ten Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.83–3.03 Å. In the eighth Pd site, Pd is bonded in a 11-coordinate geometry to eleven Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.87–3.14 Å. In the ninth Pd site, Pd is bonded in a 10-coordinate geometry to ten Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.80–3.28 Å. In the tenth Pd site, Pd is bonded to twelve Cd atoms to form PdCd12 cuboctahedra that share a faceface with one PdCd12 cuboctahedra and a faceface with one CdCd6Pd6 cuboctahedra. There are a spread of Pd–Cd bond distances ranging from 2.89–3.08 Å. In the eleventh Pd site, Pd is bonded in a 10-coordinate geometry to ten Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.85–3.11 Å. There are twenty-eight inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to four Pd atoms. In the second Cd site, Cd is bonded in a 2-coordinate geometry to two Pd and four Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.98–3.26 Å. In the third Cd site, Cd is bonded in a 4-coordinate geometry to four Pd and one Cd atom. The Cd–Cd bond length is 2.90 Å. In the fourth Cd site, Cd is bonded in a 4-coordinate geometry to four Pd and one Cd atom. The Cd–Cd bond length is 2.90 Å. In the fifth Cd site, Cd is bonded in a 1-coordinate geometry to three Pd and one Cd atom. The Cd–Cd bond length is 2.92 Å. In the sixth Cd site, Cd is bonded in a 3-coordinate geometry to three Pd and three Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.98–3.19 Å. In the seventh Cd site, Cd is bonded in a 1-coordinate geometry to three Pd and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.91–3.25 Å. In the eighth Cd site, Cd is bonded in a 4-coordinate geometry to four Pd and one Cd atom. The Cd–Cd bond length is 2.95 Å. In the ninth Cd site, Cd is bonded in a 1-coordinate geometry to three Pd and two Cd atoms. The Cd–Cd bond length is 3.06 Å. In the tenth Cd site, Cd is bonded in a 11-coordinate geometry to three Pd and one Cd atom. The Cd–Cd bond length is 3.19 Å. In the eleventh Cd site, Cd is bonded in a 11-coordinate geometry to three Pd atoms. In the twelfth Cd site, Cd is bonded in a 4-coordinate geometry to four Pd and one Cd atom. The Cd–Cd bond length is 2.92 Å. In the thirteenth Cd site, Cd is bonded in a 4-coordinate geometry to four Pd and one Cd atom. In the fourteenth Cd site, Cd is bonded in a 1-coordinate geometry to three Pd and one Cd atom. The Cd–Cd bond length is 3.06 Å. In the fifteenth Cd site, Cd is bonded in a 4-coordinate geometry to four Pd and two Cd atoms. The Cd–Cd bond length is 2.88 Å. In the sixteenth Cd site, Cd is bonded in a 3-coordinate geometry to three Pd atoms. In the seventeenth Cd site, Cd is bonded in a 2-coordinate geometry to three Pd and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.02–3.15 Å. In the eighteenth Cd site, Cd is bonded in a 2-coordinate geometry to two Pd and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.94–3.21 Å. In the nineteenth Cd site, Cd is bonded in a 4-coordinate geometry to four Pd and one Cd atom. The Cd–Cd bond length is 2.92 Å. In the twentieth Cd site, Cd is bonded in a 1-coordinate geometry to three Pd atoms. In the twenty-first Cd site, Cd is bonded to six Pd and six Cd atoms to form distorted CdCd6Pd6 cuboctahedra that share faces with two PdCd12 cuboctahedra. In the twenty-second Cd site, Cd is bonded in a distorted trigonal non-coplanar geometry to three Pd and two equivalent Cd atoms. Both Cd–Cd bond lengths are 3.12 Å. In the twenty-third Cd site, Cd is bonded in a 12-coordinate geometry to four Pd and eight Cd atoms. There are one shorter (2.91 Å) and one longer (2.98 Å) Cd–Cd bond lengths. In the twenty-fourth Cd site, Cd is bonded in a 3-coordinate geometry to three Pd and two Cd atoms. In the twenty-fifth Cd site, Cd is bonded in a 12-coordinate geometry to four Pd and eight Cd atoms. Both Cd–Cd bond lengths are 2.90 Å. In the twenty-sixth Cd site, Cd is bonded in a 1-coordinate geometry to three Pd atoms. In the twenty-seventh Cd site, Cd is bonded in a 4-coordinate geometry to four Pd and eight Cd atoms. The Cd–Cd bond length is 2.95 Å. In the twenty-eighth Cd site, Cd is bonded in a 3-coordinate geometry to three Pd and four Cd atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-647220
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; Cd85Pd27; Cd-Pd
OSTI Identifier:
1280681
DOI:
10.17188/1280681

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cd85Pd27 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1280681.
Persson, Kristin, & Project, Materials. Materials Data on Cd85Pd27 by Materials Project. United States. doi:10.17188/1280681.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on Cd85Pd27 by Materials Project". United States. doi:10.17188/1280681. https://www.osti.gov/servlets/purl/1280681. Pub date:Tue Feb 25 00:00:00 EST 2014
@article{osti_1280681,
title = {Materials Data on Cd85Pd27 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Pd27Cd85 is beta Plutonium-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are eleven inequivalent Pd sites. In the first Pd site, Pd is bonded to twelve Cd atoms to form a mixture of distorted corner and face-sharing PdCd12 cuboctahedra. There are a spread of Pd–Cd bond distances ranging from 2.89–3.14 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to ten Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.83–3.12 Å. In the third Pd site, Pd is bonded to twelve Cd atoms to form PdCd12 cuboctahedra that share a faceface with one PdCd12 cuboctahedra and a faceface with one CdCd6Pd6 cuboctahedra. There are a spread of Pd–Cd bond distances ranging from 2.85–3.07 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to ten Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.81–3.09 Å. In the fifth Pd site, Pd is bonded in a 9-coordinate geometry to nine Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.82–3.03 Å. In the sixth Pd site, Pd is bonded in a 11-coordinate geometry to eleven Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.90–3.14 Å. In the seventh Pd site, Pd is bonded in a 10-coordinate geometry to ten Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.83–3.03 Å. In the eighth Pd site, Pd is bonded in a 11-coordinate geometry to eleven Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.87–3.14 Å. In the ninth Pd site, Pd is bonded in a 10-coordinate geometry to ten Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.80–3.28 Å. In the tenth Pd site, Pd is bonded to twelve Cd atoms to form PdCd12 cuboctahedra that share a faceface with one PdCd12 cuboctahedra and a faceface with one CdCd6Pd6 cuboctahedra. There are a spread of Pd–Cd bond distances ranging from 2.89–3.08 Å. In the eleventh Pd site, Pd is bonded in a 10-coordinate geometry to ten Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.85–3.11 Å. There are twenty-eight inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to four Pd atoms. In the second Cd site, Cd is bonded in a 2-coordinate geometry to two Pd and four Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.98–3.26 Å. In the third Cd site, Cd is bonded in a 4-coordinate geometry to four Pd and one Cd atom. The Cd–Cd bond length is 2.90 Å. In the fourth Cd site, Cd is bonded in a 4-coordinate geometry to four Pd and one Cd atom. The Cd–Cd bond length is 2.90 Å. In the fifth Cd site, Cd is bonded in a 1-coordinate geometry to three Pd and one Cd atom. The Cd–Cd bond length is 2.92 Å. In the sixth Cd site, Cd is bonded in a 3-coordinate geometry to three Pd and three Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.98–3.19 Å. In the seventh Cd site, Cd is bonded in a 1-coordinate geometry to three Pd and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.91–3.25 Å. In the eighth Cd site, Cd is bonded in a 4-coordinate geometry to four Pd and one Cd atom. The Cd–Cd bond length is 2.95 Å. In the ninth Cd site, Cd is bonded in a 1-coordinate geometry to three Pd and two Cd atoms. The Cd–Cd bond length is 3.06 Å. In the tenth Cd site, Cd is bonded in a 11-coordinate geometry to three Pd and one Cd atom. The Cd–Cd bond length is 3.19 Å. In the eleventh Cd site, Cd is bonded in a 11-coordinate geometry to three Pd atoms. In the twelfth Cd site, Cd is bonded in a 4-coordinate geometry to four Pd and one Cd atom. The Cd–Cd bond length is 2.92 Å. In the thirteenth Cd site, Cd is bonded in a 4-coordinate geometry to four Pd and one Cd atom. In the fourteenth Cd site, Cd is bonded in a 1-coordinate geometry to three Pd and one Cd atom. The Cd–Cd bond length is 3.06 Å. In the fifteenth Cd site, Cd is bonded in a 4-coordinate geometry to four Pd and two Cd atoms. The Cd–Cd bond length is 2.88 Å. In the sixteenth Cd site, Cd is bonded in a 3-coordinate geometry to three Pd atoms. In the seventeenth Cd site, Cd is bonded in a 2-coordinate geometry to three Pd and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.02–3.15 Å. In the eighteenth Cd site, Cd is bonded in a 2-coordinate geometry to two Pd and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.94–3.21 Å. In the nineteenth Cd site, Cd is bonded in a 4-coordinate geometry to four Pd and one Cd atom. The Cd–Cd bond length is 2.92 Å. In the twentieth Cd site, Cd is bonded in a 1-coordinate geometry to three Pd atoms. In the twenty-first Cd site, Cd is bonded to six Pd and six Cd atoms to form distorted CdCd6Pd6 cuboctahedra that share faces with two PdCd12 cuboctahedra. In the twenty-second Cd site, Cd is bonded in a distorted trigonal non-coplanar geometry to three Pd and two equivalent Cd atoms. Both Cd–Cd bond lengths are 3.12 Å. In the twenty-third Cd site, Cd is bonded in a 12-coordinate geometry to four Pd and eight Cd atoms. There are one shorter (2.91 Å) and one longer (2.98 Å) Cd–Cd bond lengths. In the twenty-fourth Cd site, Cd is bonded in a 3-coordinate geometry to three Pd and two Cd atoms. In the twenty-fifth Cd site, Cd is bonded in a 12-coordinate geometry to four Pd and eight Cd atoms. Both Cd–Cd bond lengths are 2.90 Å. In the twenty-sixth Cd site, Cd is bonded in a 1-coordinate geometry to three Pd atoms. In the twenty-seventh Cd site, Cd is bonded in a 4-coordinate geometry to four Pd and eight Cd atoms. The Cd–Cd bond length is 2.95 Å. In the twenty-eighth Cd site, Cd is bonded in a 3-coordinate geometry to three Pd and four Cd atoms.},
doi = {10.17188/1280681},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

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