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Title: Materials Data on Dy6Al43Cr4 by Materials Project

Abstract

Dy6Cr4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to one Dy, one Cr, and fifteen Al atoms. The Dy–Dy bond length is 3.40 Å. The Dy–Cr bond length is 3.49 Å. There are a spread of Dy–Al bond distances ranging from 3.04–3.48 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Dy and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.57–2.67 Å. In the second Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share edges with six equivalent AlAl10Cr2 cuboctahedra. There are six shorter (2.64 Å) and six longer (2.81 Å) Cr–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Dy, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.94 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.08more » Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.04 Å. In the fourth Al site, Al is bonded to two equivalent Cr and ten Al atoms to form distorted AlAl10Cr2 cuboctahedra that share corners with four equivalent AlDy3Al9 cuboctahedra, edges with two equivalent CrAl12 cuboctahedra, and faces with two equivalent AlAl10Cr2 cuboctahedra. Both Al–Al bond lengths are 2.76 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Cr, and nine Al atoms. Both Al–Al bond lengths are 2.96 Å. In the sixth Al site, Al is bonded to three equivalent Dy and nine Al atoms to form a mixture of face and corner-sharing AlDy3Al9 cuboctahedra. All Al–Al bond lengths are 2.81 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to two equivalent Dy, one Cr, and seven Al atoms. The Al–Al bond length is 2.74 Å.« less

Publication Date:
Other Number(s):
mp-1198914
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; Dy6Al43Cr4; Al-Cr-Dy
OSTI Identifier:
1662401
DOI:
https://doi.org/10.17188/1662401

Citation Formats

The Materials Project. Materials Data on Dy6Al43Cr4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662401.
The Materials Project. Materials Data on Dy6Al43Cr4 by Materials Project. United States. doi:https://doi.org/10.17188/1662401
The Materials Project. 2020. "Materials Data on Dy6Al43Cr4 by Materials Project". United States. doi:https://doi.org/10.17188/1662401. https://www.osti.gov/servlets/purl/1662401. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1662401,
title = {Materials Data on Dy6Al43Cr4 by Materials Project},
author = {The Materials Project},
abstractNote = {Dy6Cr4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to one Dy, one Cr, and fifteen Al atoms. The Dy–Dy bond length is 3.40 Å. The Dy–Cr bond length is 3.49 Å. There are a spread of Dy–Al bond distances ranging from 3.04–3.48 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Dy and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.57–2.67 Å. In the second Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share edges with six equivalent AlAl10Cr2 cuboctahedra. There are six shorter (2.64 Å) and six longer (2.81 Å) Cr–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Dy, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.94 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.08 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.04 Å. In the fourth Al site, Al is bonded to two equivalent Cr and ten Al atoms to form distorted AlAl10Cr2 cuboctahedra that share corners with four equivalent AlDy3Al9 cuboctahedra, edges with two equivalent CrAl12 cuboctahedra, and faces with two equivalent AlAl10Cr2 cuboctahedra. Both Al–Al bond lengths are 2.76 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Cr, and nine Al atoms. Both Al–Al bond lengths are 2.96 Å. In the sixth Al site, Al is bonded to three equivalent Dy and nine Al atoms to form a mixture of face and corner-sharing AlDy3Al9 cuboctahedra. All Al–Al bond lengths are 2.81 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to two equivalent Dy, one Cr, and seven Al atoms. The Al–Al bond length is 2.74 Å.},
doi = {10.17188/1662401},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}