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Title: Materials Data on ZrAlCr by Materials Project

Abstract

CrZrAl is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Al atoms. There are a spread of Zr–Zr bond distances ranging from 3.18–3.28 Å. There are a spread of Zr–Cr bond distances ranging from 2.99–3.06 Å. There are a spread of Zr–Al bond distances ranging from 3.01–3.09 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Al atoms. There are one shorter (3.07 Å) and two longer (3.18 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.97–3.12 Å. There are a spread of Zr–Al bond distances ranging from 2.94–3.13 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Al atoms. There are two shorter (3.18 Å) and one longer (3.19 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.99–3.06 Å. There are a spread of Zr–Al bond distances ranging from 3.01–3.09 Å. In themore » fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Al atoms. There are one shorter (3.19 Å) and one longer (3.28 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.99–3.06 Å. There are a spread of Zr–Al bond distances ranging from 3.01–3.09 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Al atoms. The Zr–Zr bond length is 3.07 Å. There are a spread of Zr–Cr bond distances ranging from 2.97–3.12 Å. There are a spread of Zr–Al bond distances ranging from 2.94–3.13 Å. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Al atoms. The Zr–Zr bond length is 3.19 Å. There are a spread of Zr–Cr bond distances ranging from 2.97–3.12 Å. There are a spread of Zr–Al bond distances ranging from 2.94–3.13 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr and six Al atoms to form CrZr6Al6 cuboctahedra that share corners with four equivalent AlZr6Al2Cr4 cuboctahedra, corners with fourteen CrZr6Al6 cuboctahedra, edges with six CrZr6Al6 cuboctahedra, faces with four equivalent CrZr6Al2Cr4 cuboctahedra, and faces with fourteen AlZr6Al2Cr4 cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.53–2.66 Å. In the second Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Al atoms to form CrZr6Al2Cr4 cuboctahedra that share corners with eight CrZr6Al6 cuboctahedra, corners with ten AlZr6Al2Cr4 cuboctahedra, edges with two equivalent CrZr6Al2Cr4 cuboctahedra, edges with four equivalent AlZr6Al4Cr2 cuboctahedra, faces with eight AlZr6Al2Cr4 cuboctahedra, and faces with ten CrZr6Al6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.39–2.78 Å. Both Cr–Al bond lengths are 2.61 Å. In the third Cr site, Cr is bonded to six Zr, four equivalent Cr, and two equivalent Al atoms to form CrZr6Al2Cr4 cuboctahedra that share corners with six CrZr6Al6 cuboctahedra, corners with twelve AlZr6Al2Cr4 cuboctahedra, edges with six CrZr6Al6 cuboctahedra, faces with eight equivalent CrZr6Al2Cr4 cuboctahedra, and faces with ten AlZr6Al2Cr4 cuboctahedra. Both Cr–Al bond lengths are 2.62 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Zr, four Cr, and two equivalent Al atoms to form AlZr6Al2Cr4 cuboctahedra that share corners with four equivalent AlZr6Al4Cr2 cuboctahedra, corners with eight CrZr6Al6 cuboctahedra, edges with six equivalent AlZr6Al2Cr4 cuboctahedra, faces with eight AlZr6Al2Cr4 cuboctahedra, and faces with twelve CrZr6Al6 cuboctahedra. Both Al–Al bond lengths are 2.72 Å. In the second Al site, Al is bonded to six Zr, two equivalent Cr, and four Al atoms to form AlZr6Al4Cr2 cuboctahedra that share corners with eight AlZr6Al2Cr4 cuboctahedra, corners with ten CrZr6Al2Cr4 cuboctahedra, edges with two equivalent AlZr6Al4Cr2 cuboctahedra, edges with four equivalent CrZr6Al2Cr4 cuboctahedra, faces with eight CrZr6Al6 cuboctahedra, and faces with ten AlZr6Al2Cr4 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.63 Å) Al–Al bond lengths.« less

Publication Date:
Other Number(s):
mp-1215346
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; ZrAlCr; Al-Cr-Zr
OSTI Identifier:
1726826
DOI:
https://doi.org/10.17188/1726826

Citation Formats

The Materials Project. Materials Data on ZrAlCr by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1726826.
The Materials Project. Materials Data on ZrAlCr by Materials Project. United States. doi:https://doi.org/10.17188/1726826
The Materials Project. 2019. "Materials Data on ZrAlCr by Materials Project". United States. doi:https://doi.org/10.17188/1726826. https://www.osti.gov/servlets/purl/1726826. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1726826,
title = {Materials Data on ZrAlCr by Materials Project},
author = {The Materials Project},
abstractNote = {CrZrAl is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Al atoms. There are a spread of Zr–Zr bond distances ranging from 3.18–3.28 Å. There are a spread of Zr–Cr bond distances ranging from 2.99–3.06 Å. There are a spread of Zr–Al bond distances ranging from 3.01–3.09 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Al atoms. There are one shorter (3.07 Å) and two longer (3.18 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.97–3.12 Å. There are a spread of Zr–Al bond distances ranging from 2.94–3.13 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Al atoms. There are two shorter (3.18 Å) and one longer (3.19 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.99–3.06 Å. There are a spread of Zr–Al bond distances ranging from 3.01–3.09 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Al atoms. There are one shorter (3.19 Å) and one longer (3.28 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.99–3.06 Å. There are a spread of Zr–Al bond distances ranging from 3.01–3.09 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Al atoms. The Zr–Zr bond length is 3.07 Å. There are a spread of Zr–Cr bond distances ranging from 2.97–3.12 Å. There are a spread of Zr–Al bond distances ranging from 2.94–3.13 Å. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Al atoms. The Zr–Zr bond length is 3.19 Å. There are a spread of Zr–Cr bond distances ranging from 2.97–3.12 Å. There are a spread of Zr–Al bond distances ranging from 2.94–3.13 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr and six Al atoms to form CrZr6Al6 cuboctahedra that share corners with four equivalent AlZr6Al2Cr4 cuboctahedra, corners with fourteen CrZr6Al6 cuboctahedra, edges with six CrZr6Al6 cuboctahedra, faces with four equivalent CrZr6Al2Cr4 cuboctahedra, and faces with fourteen AlZr6Al2Cr4 cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.53–2.66 Å. In the second Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Al atoms to form CrZr6Al2Cr4 cuboctahedra that share corners with eight CrZr6Al6 cuboctahedra, corners with ten AlZr6Al2Cr4 cuboctahedra, edges with two equivalent CrZr6Al2Cr4 cuboctahedra, edges with four equivalent AlZr6Al4Cr2 cuboctahedra, faces with eight AlZr6Al2Cr4 cuboctahedra, and faces with ten CrZr6Al6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.39–2.78 Å. Both Cr–Al bond lengths are 2.61 Å. In the third Cr site, Cr is bonded to six Zr, four equivalent Cr, and two equivalent Al atoms to form CrZr6Al2Cr4 cuboctahedra that share corners with six CrZr6Al6 cuboctahedra, corners with twelve AlZr6Al2Cr4 cuboctahedra, edges with six CrZr6Al6 cuboctahedra, faces with eight equivalent CrZr6Al2Cr4 cuboctahedra, and faces with ten AlZr6Al2Cr4 cuboctahedra. Both Cr–Al bond lengths are 2.62 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Zr, four Cr, and two equivalent Al atoms to form AlZr6Al2Cr4 cuboctahedra that share corners with four equivalent AlZr6Al4Cr2 cuboctahedra, corners with eight CrZr6Al6 cuboctahedra, edges with six equivalent AlZr6Al2Cr4 cuboctahedra, faces with eight AlZr6Al2Cr4 cuboctahedra, and faces with twelve CrZr6Al6 cuboctahedra. Both Al–Al bond lengths are 2.72 Å. In the second Al site, Al is bonded to six Zr, two equivalent Cr, and four Al atoms to form AlZr6Al4Cr2 cuboctahedra that share corners with eight AlZr6Al2Cr4 cuboctahedra, corners with ten CrZr6Al2Cr4 cuboctahedra, edges with two equivalent AlZr6Al4Cr2 cuboctahedra, edges with four equivalent CrZr6Al2Cr4 cuboctahedra, faces with eight CrZr6Al6 cuboctahedra, and faces with ten AlZr6Al2Cr4 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.63 Å) Al–Al bond lengths.},
doi = {10.17188/1726826},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}