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Title: Materials Data on ZrAlCo by Materials Project

Abstract

ZrAlCo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, five Co, and seven Al atoms. There are one shorter (3.13 Å) and two longer (3.14 Å) Zr–Zr bond lengths. There are a spread of Zr–Co bond distances ranging from 2.76–3.13 Å. There are a spread of Zr–Al bond distances ranging from 3.00–3.12 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to four Zr, seven Co, and five Al atoms. The Zr–Zr bond length is 2.82 Å. There are a spread of Zr–Co bond distances ranging from 2.92–3.04 Å. There are a spread of Zr–Al bond distances ranging from 2.92–3.09 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Zr and six Al atoms to form distorted CoZr6Al6 cuboctahedra that share corners with four equivalent AlZr6Al2Co4 cuboctahedra, corners with six CoZr6Al6 cuboctahedra, edges with six CoZr6Al6 cuboctahedra, and faces with fourteen AlZr6Al2Co4 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.53–2.63 Å. In the second Co site, Co is bondedmore » in a 12-coordinate geometry to six Zr, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.49–2.73 Å. Both Co–Al bond lengths are 2.46 Å. In the third Co site, Co is bonded to six Zr, four equivalent Co, and two equivalent Al atoms to form distorted CoZr6Al2Co4 cuboctahedra that share corners with six CoZr6Al6 cuboctahedra, corners with twelve AlZr6Al2Co4 cuboctahedra, edges with six CoZr6Al6 cuboctahedra, and faces with ten AlZr6Al2Co4 cuboctahedra. Both Co–Al bond lengths are 2.48 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Zr, four Co, and two equivalent Al atoms to form distorted AlZr6Al2Co4 cuboctahedra that share corners with four CoZr6Al6 cuboctahedra, corners with four equivalent AlZr6Al4Co2 cuboctahedra, edges with six equivalent AlZr6Al2Co4 cuboctahedra, faces with six CoZr6Al6 cuboctahedra, and faces with eight AlZr6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.68 Å. In the second Al site, Al is bonded to six Zr, two equivalent Co, and four Al atoms to form distorted AlZr6Al4Co2 cuboctahedra that share corners with four equivalent CoZr6Al2Co4 cuboctahedra, corners with eight AlZr6Al2Co4 cuboctahedra, edges with two equivalent AlZr6Al4Co2 cuboctahedra, faces with six CoZr6Al6 cuboctahedra, and faces with ten AlZr6Al2Co4 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.66 Å) Al–Al bond lengths.« less

Publication Date:
Other Number(s):
mp-1215357
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; ZrAlCo; Al-Co-Zr
OSTI Identifier:
1724772
DOI:
https://doi.org/10.17188/1724772

Citation Formats

The Materials Project. Materials Data on ZrAlCo by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1724772.
The Materials Project. Materials Data on ZrAlCo by Materials Project. United States. doi:https://doi.org/10.17188/1724772
The Materials Project. 2020. "Materials Data on ZrAlCo by Materials Project". United States. doi:https://doi.org/10.17188/1724772. https://www.osti.gov/servlets/purl/1724772. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1724772,
title = {Materials Data on ZrAlCo by Materials Project},
author = {The Materials Project},
abstractNote = {ZrAlCo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, five Co, and seven Al atoms. There are one shorter (3.13 Å) and two longer (3.14 Å) Zr–Zr bond lengths. There are a spread of Zr–Co bond distances ranging from 2.76–3.13 Å. There are a spread of Zr–Al bond distances ranging from 3.00–3.12 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to four Zr, seven Co, and five Al atoms. The Zr–Zr bond length is 2.82 Å. There are a spread of Zr–Co bond distances ranging from 2.92–3.04 Å. There are a spread of Zr–Al bond distances ranging from 2.92–3.09 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Zr and six Al atoms to form distorted CoZr6Al6 cuboctahedra that share corners with four equivalent AlZr6Al2Co4 cuboctahedra, corners with six CoZr6Al6 cuboctahedra, edges with six CoZr6Al6 cuboctahedra, and faces with fourteen AlZr6Al2Co4 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.53–2.63 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Zr, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.49–2.73 Å. Both Co–Al bond lengths are 2.46 Å. In the third Co site, Co is bonded to six Zr, four equivalent Co, and two equivalent Al atoms to form distorted CoZr6Al2Co4 cuboctahedra that share corners with six CoZr6Al6 cuboctahedra, corners with twelve AlZr6Al2Co4 cuboctahedra, edges with six CoZr6Al6 cuboctahedra, and faces with ten AlZr6Al2Co4 cuboctahedra. Both Co–Al bond lengths are 2.48 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Zr, four Co, and two equivalent Al atoms to form distorted AlZr6Al2Co4 cuboctahedra that share corners with four CoZr6Al6 cuboctahedra, corners with four equivalent AlZr6Al4Co2 cuboctahedra, edges with six equivalent AlZr6Al2Co4 cuboctahedra, faces with six CoZr6Al6 cuboctahedra, and faces with eight AlZr6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.68 Å. In the second Al site, Al is bonded to six Zr, two equivalent Co, and four Al atoms to form distorted AlZr6Al4Co2 cuboctahedra that share corners with four equivalent CoZr6Al2Co4 cuboctahedra, corners with eight AlZr6Al2Co4 cuboctahedra, edges with two equivalent AlZr6Al4Co2 cuboctahedra, faces with six CoZr6Al6 cuboctahedra, and faces with ten AlZr6Al2Co4 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.66 Å) Al–Al bond lengths.},
doi = {10.17188/1724772},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}