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Title: Materials Data on HoAlNi by Materials Project

Abstract

HoNiAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Ho, five Ni, and seven Al atoms. There are two shorter (3.23 Å) and one longer (3.25 Å) Ho–Ho bond lengths. There are a spread of Ho–Ni bond distances ranging from 2.92–3.20 Å. There are a spread of Ho–Al bond distances ranging from 3.11–3.19 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to four Ho, seven Ni, and five Al atoms. The Ho–Ho bond length is 2.99 Å. There are a spread of Ho–Ni bond distances ranging from 3.03–3.12 Å. There are a spread of Ho–Al bond distances ranging from 3.04–3.16 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Ho and six Al atoms to form NiHo6Al6 cuboctahedra that share corners with four equivalent AlHo6Al2Ni4 cuboctahedra, corners with fourteen NiHo6Al6 cuboctahedra, edges with six NiHo6Al6 cuboctahedra, faces with four equivalent NiHo6Al2Ni4 cuboctahedra, and faces with fourteen AlHo6Al2Ni4 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.61–2.71 Å. In the secondmore » Ni site, Ni is bonded to six Ho, four Ni, and two equivalent Al atoms to form distorted NiHo6Al2Ni4 cuboctahedra that share corners with eight NiHo6Al6 cuboctahedra, corners with ten AlHo6Al2Ni4 cuboctahedra, edges with two equivalent NiHo6Al2Ni4 cuboctahedra, edges with four equivalent AlHo6Al4Ni2 cuboctahedra, faces with eight AlHo6Al2Ni4 cuboctahedra, and faces with ten NiHo6Al6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.64–2.71 Å. Both Ni–Al bond lengths are 2.55 Å. In the third Ni site, Ni is bonded to six Ho, four equivalent Ni, and two equivalent Al atoms to form distorted NiHo6Al2Ni4 cuboctahedra that share corners with six NiHo6Al6 cuboctahedra, corners with twelve AlHo6Al2Ni4 cuboctahedra, edges with six NiHo6Al6 cuboctahedra, faces with eight equivalent NiHo6Al2Ni4 cuboctahedra, and faces with ten AlHo6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ho, four Ni, and two equivalent Al atoms to form distorted AlHo6Al2Ni4 cuboctahedra that share corners with four equivalent AlHo6Al4Ni2 cuboctahedra, corners with eight NiHo6Al6 cuboctahedra, edges with six equivalent AlHo6Al2Ni4 cuboctahedra, faces with eight AlHo6Al2Ni4 cuboctahedra, and faces with twelve NiHo6Al6 cuboctahedra. Both Al–Al bond lengths are 2.73 Å. In the second Al site, Al is bonded to six Ho, two equivalent Ni, and four Al atoms to form distorted AlHo6Al4Ni2 cuboctahedra that share corners with eight AlHo6Al2Ni4 cuboctahedra, corners with ten NiHo6Al2Ni4 cuboctahedra, edges with two equivalent AlHo6Al4Ni2 cuboctahedra, edges with four equivalent NiHo6Al2Ni4 cuboctahedra, faces with eight NiHo6Al6 cuboctahedra, and faces with ten AlHo6Al2Ni4 cuboctahedra. There are one shorter (2.64 Å) and one longer (2.73 Å) Al–Al bond lengths.« less

Publication Date:
Other Number(s):
mp-1224133
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; HoAlNi; Al-Ho-Ni
OSTI Identifier:
1685404
DOI:
https://doi.org/10.17188/1685404

Citation Formats

The Materials Project. Materials Data on HoAlNi by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685404.
The Materials Project. Materials Data on HoAlNi by Materials Project. United States. doi:https://doi.org/10.17188/1685404
The Materials Project. 2019. "Materials Data on HoAlNi by Materials Project". United States. doi:https://doi.org/10.17188/1685404. https://www.osti.gov/servlets/purl/1685404. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1685404,
title = {Materials Data on HoAlNi by Materials Project},
author = {The Materials Project},
abstractNote = {HoNiAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Ho, five Ni, and seven Al atoms. There are two shorter (3.23 Å) and one longer (3.25 Å) Ho–Ho bond lengths. There are a spread of Ho–Ni bond distances ranging from 2.92–3.20 Å. There are a spread of Ho–Al bond distances ranging from 3.11–3.19 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to four Ho, seven Ni, and five Al atoms. The Ho–Ho bond length is 2.99 Å. There are a spread of Ho–Ni bond distances ranging from 3.03–3.12 Å. There are a spread of Ho–Al bond distances ranging from 3.04–3.16 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Ho and six Al atoms to form NiHo6Al6 cuboctahedra that share corners with four equivalent AlHo6Al2Ni4 cuboctahedra, corners with fourteen NiHo6Al6 cuboctahedra, edges with six NiHo6Al6 cuboctahedra, faces with four equivalent NiHo6Al2Ni4 cuboctahedra, and faces with fourteen AlHo6Al2Ni4 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.61–2.71 Å. In the second Ni site, Ni is bonded to six Ho, four Ni, and two equivalent Al atoms to form distorted NiHo6Al2Ni4 cuboctahedra that share corners with eight NiHo6Al6 cuboctahedra, corners with ten AlHo6Al2Ni4 cuboctahedra, edges with two equivalent NiHo6Al2Ni4 cuboctahedra, edges with four equivalent AlHo6Al4Ni2 cuboctahedra, faces with eight AlHo6Al2Ni4 cuboctahedra, and faces with ten NiHo6Al6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.64–2.71 Å. Both Ni–Al bond lengths are 2.55 Å. In the third Ni site, Ni is bonded to six Ho, four equivalent Ni, and two equivalent Al atoms to form distorted NiHo6Al2Ni4 cuboctahedra that share corners with six NiHo6Al6 cuboctahedra, corners with twelve AlHo6Al2Ni4 cuboctahedra, edges with six NiHo6Al6 cuboctahedra, faces with eight equivalent NiHo6Al2Ni4 cuboctahedra, and faces with ten AlHo6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ho, four Ni, and two equivalent Al atoms to form distorted AlHo6Al2Ni4 cuboctahedra that share corners with four equivalent AlHo6Al4Ni2 cuboctahedra, corners with eight NiHo6Al6 cuboctahedra, edges with six equivalent AlHo6Al2Ni4 cuboctahedra, faces with eight AlHo6Al2Ni4 cuboctahedra, and faces with twelve NiHo6Al6 cuboctahedra. Both Al–Al bond lengths are 2.73 Å. In the second Al site, Al is bonded to six Ho, two equivalent Ni, and four Al atoms to form distorted AlHo6Al4Ni2 cuboctahedra that share corners with eight AlHo6Al2Ni4 cuboctahedra, corners with ten NiHo6Al2Ni4 cuboctahedra, edges with two equivalent AlHo6Al4Ni2 cuboctahedra, edges with four equivalent NiHo6Al2Ni4 cuboctahedra, faces with eight NiHo6Al6 cuboctahedra, and faces with ten AlHo6Al2Ni4 cuboctahedra. There are one shorter (2.64 Å) and one longer (2.73 Å) Al–Al bond lengths.},
doi = {10.17188/1685404},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}