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Title: Materials Data on HfGa5Co by Materials Project

Abstract

HfCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with four equivalent HfGa12 cuboctahedra, faces with four equivalent HfGa12 cuboctahedra, and faces with four equivalent GaHf4Ga8 cuboctahedra. There are eight shorter (2.89 Å) and four longer (2.93 Å) Hf–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.45 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Hf, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.93 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Hf, two equivalent Co, and seven Ga atoms. There are two shorter (2.89 Å) and four longer (2.93 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Hf, two equivalent Co, and seven Ga atoms. There are one shorter (2.61 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bondedmore » to four equivalent Hf and eight Ga atoms to form GaHf4Ga8 cuboctahedra that share corners with four equivalent GaHf4Ga8 cuboctahedra, faces with four equivalent HfGa12 cuboctahedra, and faces with four equivalent GaHf4Ga8 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1025193
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; HfGa5Co; Co-Ga-Hf
OSTI Identifier:
1355382
DOI:
https://doi.org/10.17188/1355382

Citation Formats

The Materials Project. Materials Data on HfGa5Co by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1355382.
The Materials Project. Materials Data on HfGa5Co by Materials Project. United States. doi:https://doi.org/10.17188/1355382
The Materials Project. 2020. "Materials Data on HfGa5Co by Materials Project". United States. doi:https://doi.org/10.17188/1355382. https://www.osti.gov/servlets/purl/1355382. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1355382,
title = {Materials Data on HfGa5Co by Materials Project},
author = {The Materials Project},
abstractNote = {HfCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with four equivalent HfGa12 cuboctahedra, faces with four equivalent HfGa12 cuboctahedra, and faces with four equivalent GaHf4Ga8 cuboctahedra. There are eight shorter (2.89 Å) and four longer (2.93 Å) Hf–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.45 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Hf, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.93 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Hf, two equivalent Co, and seven Ga atoms. There are two shorter (2.89 Å) and four longer (2.93 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Hf, two equivalent Co, and seven Ga atoms. There are one shorter (2.61 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Hf and eight Ga atoms to form GaHf4Ga8 cuboctahedra that share corners with four equivalent GaHf4Ga8 cuboctahedra, faces with four equivalent HfGa12 cuboctahedra, and faces with four equivalent GaHf4Ga8 cuboctahedra.},
doi = {10.17188/1355382},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}