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Title: Materials Data on HfGa by Materials Project

Abstract

HfGa crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.80–2.93 Å. In the second Hf site, Hf is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.80–2.99 Å. In the third Hf site, Hf is bonded to seven Ga atoms to form a mixture of distorted face, edge, and corner-sharing HfGa7 pentagonal bipyramids. There are a spread of Hf–Ga bond distances ranging from 2.71–3.10 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Hf and four Ga atoms. There are two shorter (2.65 Å) and two longer (2.84 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Hf atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to seven Hf and two equivalent Ga atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-510188
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; HfGa; Ga-Hf
OSTI Identifier:
1262850
DOI:
10.17188/1262850

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on HfGa by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262850.
Persson, Kristin, & Project, Materials. Materials Data on HfGa by Materials Project. United States. doi:10.17188/1262850.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on HfGa by Materials Project". United States. doi:10.17188/1262850. https://www.osti.gov/servlets/purl/1262850. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1262850,
title = {Materials Data on HfGa by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {HfGa crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.80–2.93 Å. In the second Hf site, Hf is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.80–2.99 Å. In the third Hf site, Hf is bonded to seven Ga atoms to form a mixture of distorted face, edge, and corner-sharing HfGa7 pentagonal bipyramids. There are a spread of Hf–Ga bond distances ranging from 2.71–3.10 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Hf and four Ga atoms. There are two shorter (2.65 Å) and two longer (2.84 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Hf atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to seven Hf and two equivalent Ga atoms.},
doi = {10.17188/1262850},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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