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Title: Materials Data on DyCd6 by Materials Project

Abstract

DyCd6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 11-coordinate geometry to seventeen Cd atoms. There are a spread of Dy–Cd bond distances ranging from 3.29–3.65 Å. In the second Dy site, Dy is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Dy–Cd bond distances ranging from 3.28–3.66 Å. In the third Dy site, Dy is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Dy–Cd bond distances ranging from 3.27–3.61 Å. There are seventeen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to three Dy and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.74–3.11 Å. In the second Cd site, Cd is bonded in a 10-coordinate geometry to three Dy and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.99–3.14 Å. In the third Cd site, Cd is bonded in a distorted q6 geometry to three Dy and six Cd atoms. There are a spread of Cd–Cd bond distances ranging frommore » 2.91–3.04 Å. In the fourth Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Dy and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.06–3.49 Å. In the fifth Cd site, Cd is bonded in a 10-coordinate geometry to three Dy and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.93–3.14 Å. In the sixth Cd site, Cd is bonded in a 11-coordinate geometry to three Dy and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.96–3.07 Å. In the seventh Cd site, Cd is bonded to two equivalent Dy and ten Cd atoms to form distorted CdDy2Cd10 cuboctahedra that share corners with two equivalent CdDy2Cd10 cuboctahedra, an edgeedge with one CdDy2Cd10 cuboctahedra, and faces with six CdDy3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.84–3.36 Å. In the eighth Cd site, Cd is bonded to three Dy and nine Cd atoms to form a mixture of edge and face-sharing CdDy3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.82–3.15 Å. In the ninth Cd site, Cd is bonded in a 8-coordinate geometry to one Dy and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.72–3.00 Å. In the tenth Cd site, Cd is bonded to three Dy and nine Cd atoms to form a mixture of edge and face-sharing CdDy3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.90–3.22 Å. In the eleventh Cd site, Cd is bonded to three Dy and nine Cd atoms to form a mixture of edge and face-sharing CdDy3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.85–3.20 Å. In the twelfth Cd site, Cd is bonded to two equivalent Dy and ten Cd atoms to form distorted CdDy2Cd10 cuboctahedra that share corners with two equivalent CdDy2Cd10 cuboctahedra, an edgeedge with one CdDy2Cd10 cuboctahedra, and faces with six CdDy3Cd9 cuboctahedra. There are four shorter (3.11 Å) and two longer (3.39 Å) Cd–Cd bond lengths. In the thirteenth Cd site, Cd is bonded in a 10-coordinate geometry to three Dy and seven Cd atoms. The Cd–Cd bond length is 3.07 Å. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Dy and nine Cd atoms. The Cd–Cd bond length is 2.96 Å. In the fifteenth Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Dy and ten Cd atoms. In the sixteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Dy and nine Cd atoms. The Cd–Cd bond length is 3.02 Å. In the seventeenth Cd site, Cd is bonded in a 10-coordinate geometry to three Dy and seven Cd atoms.« less

Publication Date:
Other Number(s):
mp-1227006
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; DyCd6; Cd-Dy
OSTI Identifier:
1753943
DOI:
https://doi.org/10.17188/1753943

Citation Formats

The Materials Project. Materials Data on DyCd6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753943.
The Materials Project. Materials Data on DyCd6 by Materials Project. United States. doi:https://doi.org/10.17188/1753943
The Materials Project. 2020. "Materials Data on DyCd6 by Materials Project". United States. doi:https://doi.org/10.17188/1753943. https://www.osti.gov/servlets/purl/1753943. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1753943,
title = {Materials Data on DyCd6 by Materials Project},
author = {The Materials Project},
abstractNote = {DyCd6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 11-coordinate geometry to seventeen Cd atoms. There are a spread of Dy–Cd bond distances ranging from 3.29–3.65 Å. In the second Dy site, Dy is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Dy–Cd bond distances ranging from 3.28–3.66 Å. In the third Dy site, Dy is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Dy–Cd bond distances ranging from 3.27–3.61 Å. There are seventeen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to three Dy and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.74–3.11 Å. In the second Cd site, Cd is bonded in a 10-coordinate geometry to three Dy and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.99–3.14 Å. In the third Cd site, Cd is bonded in a distorted q6 geometry to three Dy and six Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.91–3.04 Å. In the fourth Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Dy and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.06–3.49 Å. In the fifth Cd site, Cd is bonded in a 10-coordinate geometry to three Dy and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.93–3.14 Å. In the sixth Cd site, Cd is bonded in a 11-coordinate geometry to three Dy and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.96–3.07 Å. In the seventh Cd site, Cd is bonded to two equivalent Dy and ten Cd atoms to form distorted CdDy2Cd10 cuboctahedra that share corners with two equivalent CdDy2Cd10 cuboctahedra, an edgeedge with one CdDy2Cd10 cuboctahedra, and faces with six CdDy3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.84–3.36 Å. In the eighth Cd site, Cd is bonded to three Dy and nine Cd atoms to form a mixture of edge and face-sharing CdDy3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.82–3.15 Å. In the ninth Cd site, Cd is bonded in a 8-coordinate geometry to one Dy and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.72–3.00 Å. In the tenth Cd site, Cd is bonded to three Dy and nine Cd atoms to form a mixture of edge and face-sharing CdDy3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.90–3.22 Å. In the eleventh Cd site, Cd is bonded to three Dy and nine Cd atoms to form a mixture of edge and face-sharing CdDy3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.85–3.20 Å. In the twelfth Cd site, Cd is bonded to two equivalent Dy and ten Cd atoms to form distorted CdDy2Cd10 cuboctahedra that share corners with two equivalent CdDy2Cd10 cuboctahedra, an edgeedge with one CdDy2Cd10 cuboctahedra, and faces with six CdDy3Cd9 cuboctahedra. There are four shorter (3.11 Å) and two longer (3.39 Å) Cd–Cd bond lengths. In the thirteenth Cd site, Cd is bonded in a 10-coordinate geometry to three Dy and seven Cd atoms. The Cd–Cd bond length is 3.07 Å. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Dy and nine Cd atoms. The Cd–Cd bond length is 2.96 Å. In the fifteenth Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Dy and ten Cd atoms. In the sixteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Dy and nine Cd atoms. The Cd–Cd bond length is 3.02 Å. In the seventeenth Cd site, Cd is bonded in a 10-coordinate geometry to three Dy and seven Cd atoms.},
doi = {10.17188/1753943},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}