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Title: Materials Data on HfGa2Ni by Materials Project

Abstract

HfNiGa2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. All Hf–Ni bond lengths are 2.67 Å. There are four shorter (2.92 Å) and four longer (3.04 Å) Hf–Ga bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. All Hf–Ni bond lengths are 2.92 Å. There are four shorter (2.92 Å) and four longer (2.94 Å) Hf–Ga bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Ni and ten Ga atoms. There are a spread of Hf–Ni bond distances ranging from 2.68–2.83 Å. There are a spread of Hf–Ga bond distances ranging from 2.84–3.34 Å. In the fourth Hf site, Hf is bonded in a 12-coordinate geometry to four Ni and nine Ga atoms. There are a spread of Hf–Ni bond distances ranging from 2.81–3.21 Å. There are a spread of Hf–Ga bond distances ranging from 2.81–3.12 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bondedmore » in a 10-coordinate geometry to four Hf and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.44–2.61 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to five Hf and five Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.47–2.59 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Hf and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.47–2.53 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to five Hf, three Ni, and three Ga atoms. There are two shorter (2.77 Å) and one longer (3.00 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to four Hf, three Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.89 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to six Hf, three Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.81 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Hf, three Ni, and three Ga atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-30269
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; HfGa2Ni; Ga-Hf-Ni
OSTI Identifier:
1204666
DOI:
https://doi.org/10.17188/1204666

Citation Formats

The Materials Project. Materials Data on HfGa2Ni by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204666.
The Materials Project. Materials Data on HfGa2Ni by Materials Project. United States. doi:https://doi.org/10.17188/1204666
The Materials Project. 2020. "Materials Data on HfGa2Ni by Materials Project". United States. doi:https://doi.org/10.17188/1204666. https://www.osti.gov/servlets/purl/1204666. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1204666,
title = {Materials Data on HfGa2Ni by Materials Project},
author = {The Materials Project},
abstractNote = {HfNiGa2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. All Hf–Ni bond lengths are 2.67 Å. There are four shorter (2.92 Å) and four longer (3.04 Å) Hf–Ga bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. All Hf–Ni bond lengths are 2.92 Å. There are four shorter (2.92 Å) and four longer (2.94 Å) Hf–Ga bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Ni and ten Ga atoms. There are a spread of Hf–Ni bond distances ranging from 2.68–2.83 Å. There are a spread of Hf–Ga bond distances ranging from 2.84–3.34 Å. In the fourth Hf site, Hf is bonded in a 12-coordinate geometry to four Ni and nine Ga atoms. There are a spread of Hf–Ni bond distances ranging from 2.81–3.21 Å. There are a spread of Hf–Ga bond distances ranging from 2.81–3.12 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four Hf and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.44–2.61 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to five Hf and five Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.47–2.59 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Hf and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.47–2.53 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to five Hf, three Ni, and three Ga atoms. There are two shorter (2.77 Å) and one longer (3.00 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to four Hf, three Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.89 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to six Hf, three Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.81 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Hf, three Ni, and three Ga atoms.},
doi = {10.17188/1204666},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}