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Title: Materials Data on HfGa3 by Materials Project

Abstract

HfGa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/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, edges with eight equivalent HfGa12 cuboctahedra, edges with sixteen equivalent GaHf4Ga8 cuboctahedra, faces with four equivalent HfGa12 cuboctahedra, and faces with eight equivalent GaHf4Ga8 cuboctahedra. There are four shorter (2.76 Å) and eight longer (3.00 Å) Hf–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a square co-planar geometry to four equivalent Hf and eight equivalent Ga atoms. All Ga–Ga bond lengths are 3.00 Å. In the second Ga site, Ga is bonded to four equivalent Hf and eight Ga atoms to form distorted GaHf4Ga8 cuboctahedra that share corners with twelve equivalent GaHf4Ga8 cuboctahedra, edges with eight equivalent HfGa12 cuboctahedra, edges with eight equivalent GaHf4Ga8 cuboctahedra, faces with four equivalent HfGa12 cuboctahedra, and faces with ten equivalent GaHf4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.76 Å.

Publication Date:
Other Number(s):
mp-11387
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; HfGa3; Ga-Hf
OSTI Identifier:
1187791
DOI:
https://doi.org/10.17188/1187791

Citation Formats

The Materials Project. Materials Data on HfGa3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1187791.
The Materials Project. Materials Data on HfGa3 by Materials Project. United States. doi:https://doi.org/10.17188/1187791
The Materials Project. 2020. "Materials Data on HfGa3 by Materials Project". United States. doi:https://doi.org/10.17188/1187791. https://www.osti.gov/servlets/purl/1187791. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1187791,
title = {Materials Data on HfGa3 by Materials Project},
author = {The Materials Project},
abstractNote = {HfGa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/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, edges with eight equivalent HfGa12 cuboctahedra, edges with sixteen equivalent GaHf4Ga8 cuboctahedra, faces with four equivalent HfGa12 cuboctahedra, and faces with eight equivalent GaHf4Ga8 cuboctahedra. There are four shorter (2.76 Å) and eight longer (3.00 Å) Hf–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a square co-planar geometry to four equivalent Hf and eight equivalent Ga atoms. All Ga–Ga bond lengths are 3.00 Å. In the second Ga site, Ga is bonded to four equivalent Hf and eight Ga atoms to form distorted GaHf4Ga8 cuboctahedra that share corners with twelve equivalent GaHf4Ga8 cuboctahedra, edges with eight equivalent HfGa12 cuboctahedra, edges with eight equivalent GaHf4Ga8 cuboctahedra, faces with four equivalent HfGa12 cuboctahedra, and faces with ten equivalent GaHf4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.76 Å.},
doi = {10.17188/1187791},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}