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Title: Materials Data on Cd5Ni by Materials Project

Abstract

Cd5Ni crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to one Ni and seven Cd atoms. The Ni–Ni bond length is 2.62 Å. There are a spread of Ni–Cd bond distances ranging from 2.56–2.77 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to one Ni and nine Cd atoms. The Ni–Ni bond length is 2.81 Å. There are a spread of Ni–Cd bond distances ranging from 2.62–2.84 Å. In the third Ni site, Ni is bonded in a distorted q6 geometry to two equivalent Ni and eight Cd atoms. There are a spread of Ni–Cd bond distances ranging from 2.81–2.87 Å. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to eight Cd atoms. There are a spread of Ni–Cd bond distances ranging from 2.66–2.80 Å. There are sixteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 1-coordinate geometry to five Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.74–3.27 Å. In the second Cd site, Cd is bonded in a 11-coordinatemore » geometry to eleven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.80–3.39 Å. In the third Cd site, Cd is bonded to twelve Cd atoms to form distorted face-sharing CdCd12 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.96–3.32 Å. In the fourth Cd site, Cd is bonded to twelve Cd atoms to form distorted face-sharing CdCd12 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.93–3.44 Å. In the fifth Cd site, Cd is bonded in a 11-coordinate geometry to eleven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.08–3.33 Å. In the sixth Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ni and four Cd atoms. The Cd–Cd bond length is 2.90 Å. In the seventh Cd site, Cd is bonded in a 3-coordinate geometry to three Ni and three Cd atoms. There are one shorter (3.01 Å) and one longer (3.11 Å) Cd–Cd bond lengths. In the eighth Cd site, Cd is bonded in a 3-coordinate geometry to three Ni and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.86–3.19 Å. In the ninth Cd site, Cd is bonded in a 3-coordinate geometry to three Ni and three Cd atoms. In the tenth Cd site, Cd is bonded in a 2-coordinate geometry to two Ni and three Cd atoms. The Cd–Cd bond length is 2.94 Å. In the eleventh Cd site, Cd is bonded in a 9-coordinate geometry to nine Cd atoms. There are one shorter (3.02 Å) and two longer (3.03 Å) Cd–Cd bond lengths. In the twelfth Cd site, Cd is bonded in a distorted single-bond geometry to one Ni and four Cd atoms. In the thirteenth Cd site, Cd is bonded in a 1-coordinate geometry to one Ni and ten Cd atoms. Both Cd–Cd bond lengths are 3.11 Å. In the fourteenth Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Ni and three Cd atoms. In the fifteenth Cd site, Cd is bonded in a 3-coordinate geometry to three Ni and three Cd atoms. In the sixteenth Cd site, Cd is bonded in a 3-coordinate geometry to three Ni and two Cd atoms.« less

Publication Date:
Other Number(s):
mp-1229280
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; Cd5Ni; Cd-Ni
OSTI Identifier:
1651791
DOI:
https://doi.org/10.17188/1651791

Citation Formats

The Materials Project. Materials Data on Cd5Ni by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651791.
The Materials Project. Materials Data on Cd5Ni by Materials Project. United States. doi:https://doi.org/10.17188/1651791
The Materials Project. 2020. "Materials Data on Cd5Ni by Materials Project". United States. doi:https://doi.org/10.17188/1651791. https://www.osti.gov/servlets/purl/1651791. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1651791,
title = {Materials Data on Cd5Ni by Materials Project},
author = {The Materials Project},
abstractNote = {Cd5Ni crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to one Ni and seven Cd atoms. The Ni–Ni bond length is 2.62 Å. There are a spread of Ni–Cd bond distances ranging from 2.56–2.77 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to one Ni and nine Cd atoms. The Ni–Ni bond length is 2.81 Å. There are a spread of Ni–Cd bond distances ranging from 2.62–2.84 Å. In the third Ni site, Ni is bonded in a distorted q6 geometry to two equivalent Ni and eight Cd atoms. There are a spread of Ni–Cd bond distances ranging from 2.81–2.87 Å. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to eight Cd atoms. There are a spread of Ni–Cd bond distances ranging from 2.66–2.80 Å. There are sixteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 1-coordinate geometry to five Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.74–3.27 Å. In the second Cd site, Cd is bonded in a 11-coordinate geometry to eleven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.80–3.39 Å. In the third Cd site, Cd is bonded to twelve Cd atoms to form distorted face-sharing CdCd12 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.96–3.32 Å. In the fourth Cd site, Cd is bonded to twelve Cd atoms to form distorted face-sharing CdCd12 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.93–3.44 Å. In the fifth Cd site, Cd is bonded in a 11-coordinate geometry to eleven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.08–3.33 Å. In the sixth Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ni and four Cd atoms. The Cd–Cd bond length is 2.90 Å. In the seventh Cd site, Cd is bonded in a 3-coordinate geometry to three Ni and three Cd atoms. There are one shorter (3.01 Å) and one longer (3.11 Å) Cd–Cd bond lengths. In the eighth Cd site, Cd is bonded in a 3-coordinate geometry to three Ni and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.86–3.19 Å. In the ninth Cd site, Cd is bonded in a 3-coordinate geometry to three Ni and three Cd atoms. In the tenth Cd site, Cd is bonded in a 2-coordinate geometry to two Ni and three Cd atoms. The Cd–Cd bond length is 2.94 Å. In the eleventh Cd site, Cd is bonded in a 9-coordinate geometry to nine Cd atoms. There are one shorter (3.02 Å) and two longer (3.03 Å) Cd–Cd bond lengths. In the twelfth Cd site, Cd is bonded in a distorted single-bond geometry to one Ni and four Cd atoms. In the thirteenth Cd site, Cd is bonded in a 1-coordinate geometry to one Ni and ten Cd atoms. Both Cd–Cd bond lengths are 3.11 Å. In the fourteenth Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Ni and three Cd atoms. In the fifteenth Cd site, Cd is bonded in a 3-coordinate geometry to three Ni and three Cd atoms. In the sixteenth Cd site, Cd is bonded in a 3-coordinate geometry to three Ni and two Cd atoms.},
doi = {10.17188/1651791},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}