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Title: Materials Data on Hf3(MnGa3)2 by Materials Project

Abstract

Hf3(MnGa3)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 Mn and nine Ga atoms. Both Hf–Mn bond lengths are 3.01 Å. There are a spread of Hf–Ga bond distances ranging from 2.83–3.04 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent Mn and seven Ga atoms. All Hf–Mn bond lengths are 3.08 Å. There are a spread of Hf–Ga bond distances ranging from 2.72–2.97 Å. Mn is bonded to four Hf, two equivalent Mn, and six Ga atoms to form a mixture of distorted corner, edge, and face-sharing MnHf4Mn2Ga6 cuboctahedra. Both Mn–Mn bond lengths are 2.71 Å. There are a spread of Mn–Ga bond distances ranging from 2.52–2.78 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Hf and four equivalent Mn atoms. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Hf, four equivalent Mn, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.83 Å. In the third Gamore » site, Ga is bonded in a 10-coordinate geometry to five Hf and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.83 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four Hf, two equivalent Mn, and two equivalent Ga atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-637052
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(MnGa3)2; Ga-Hf-Mn
OSTI Identifier:
1279620
DOI:
10.17188/1279620

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Hf3(MnGa3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279620.
Persson, Kristin, & Project, Materials. Materials Data on Hf3(MnGa3)2 by Materials Project. United States. doi:10.17188/1279620.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Hf3(MnGa3)2 by Materials Project". United States. doi:10.17188/1279620. https://www.osti.gov/servlets/purl/1279620. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1279620,
title = {Materials Data on Hf3(MnGa3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Hf3(MnGa3)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 Mn and nine Ga atoms. Both Hf–Mn bond lengths are 3.01 Å. There are a spread of Hf–Ga bond distances ranging from 2.83–3.04 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent Mn and seven Ga atoms. All Hf–Mn bond lengths are 3.08 Å. There are a spread of Hf–Ga bond distances ranging from 2.72–2.97 Å. Mn is bonded to four Hf, two equivalent Mn, and six Ga atoms to form a mixture of distorted corner, edge, and face-sharing MnHf4Mn2Ga6 cuboctahedra. Both Mn–Mn bond lengths are 2.71 Å. There are a spread of Mn–Ga bond distances ranging from 2.52–2.78 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Hf and four equivalent Mn atoms. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Hf, four equivalent Mn, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.83 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to five Hf and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.83 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four Hf, two equivalent Mn, and two equivalent Ga atoms.},
doi = {10.17188/1279620},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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