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Title: Materials Data on Hf3(VGa3)2 by Materials Project

Abstract

Hf3(VGa3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 11-coordinate geometry to two equivalent V and nine Ga atoms. Both Hf–V bond lengths are 3.02 Å. There are a spread of Hf–Ga bond distances ranging from 2.84–3.02 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent V and seven Ga atoms. All Hf–V bond lengths are 3.09 Å. There are a spread of Hf–Ga bond distances ranging from 2.74–2.94 Å. V is bonded to four Hf, two equivalent V, and six Ga atoms to form a mixture of distorted edge, face, and corner-sharing VHf4V2Ga6 cuboctahedra. Both V–V bond lengths are 2.69 Å. There are a spread of V–Ga bond distances ranging from 2.56–2.79 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to four Hf, two equivalent V, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.63 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Hf, four equivalent V, and two equivalent Ga atoms. Bothmore » Ga–Ga bond lengths are 2.85 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Hf and four equivalent V atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to five Hf and five Ga atoms. There are one shorter (2.58 Å) and one longer (2.80 Å) Ga–Ga bond lengths.« less

Publication Date:
Other Number(s):
mp-1191713
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; Hf3(VGa3)2; Ga-Hf-V
OSTI Identifier:
1743924
DOI:
https://doi.org/10.17188/1743924

Citation Formats

The Materials Project. Materials Data on Hf3(VGa3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743924.
The Materials Project. Materials Data on Hf3(VGa3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1743924
The Materials Project. 2020. "Materials Data on Hf3(VGa3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1743924. https://www.osti.gov/servlets/purl/1743924. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1743924,
title = {Materials Data on Hf3(VGa3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Hf3(VGa3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 11-coordinate geometry to two equivalent V and nine Ga atoms. Both Hf–V bond lengths are 3.02 Å. There are a spread of Hf–Ga bond distances ranging from 2.84–3.02 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent V and seven Ga atoms. All Hf–V bond lengths are 3.09 Å. There are a spread of Hf–Ga bond distances ranging from 2.74–2.94 Å. V is bonded to four Hf, two equivalent V, and six Ga atoms to form a mixture of distorted edge, face, and corner-sharing VHf4V2Ga6 cuboctahedra. Both V–V bond lengths are 2.69 Å. There are a spread of V–Ga bond distances ranging from 2.56–2.79 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to four Hf, two equivalent V, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.63 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Hf, four equivalent V, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.85 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Hf and four equivalent V atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to five Hf and five Ga atoms. There are one shorter (2.58 Å) and one longer (2.80 Å) Ga–Ga bond lengths.},
doi = {10.17188/1743924},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}