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Title: Materials Data on MgIn5 by Materials Project

Abstract

MgIn5 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent In atoms to form distorted MgIn6 cuboctahedra that share corners with twelve equivalent InIn12 cuboctahedra, edges with six equivalent MgIn6 cuboctahedra, and faces with two equivalent InIn12 cuboctahedra. All Mg–In bond lengths are 3.22 Å. There are three inequivalent In sites. In the first In site, In is bonded to three equivalent Mg and three equivalent In atoms to form a mixture of distorted corner, edge, and face-sharing InMg3In3 cuboctahedra. All In–In bond lengths are 3.40 Å. In the second In site, In is bonded to twelve In atoms to form InIn12 cuboctahedra that share corners with six equivalent MgIn6 cuboctahedra, corners with eighteen InMg3In3 cuboctahedra, edges with eighteen InMg3In3 cuboctahedra, a faceface with one MgIn6 cuboctahedra, and faces with thirteen InIn12 cuboctahedra. There are six shorter (3.36 Å) and three longer (3.44 Å) In–In bond lengths. In the third In site, In is bonded to twelve In atoms to form InIn12 cuboctahedra that share corners with eighteen InMg3In3 cuboctahedra, edges with eighteen InIn12 cuboctahedra, and faces with twenty InMg3In3 cuboctahedra. All In–In bond lengths are 3.36 Å.

Authors:
Publication Date:
Other Number(s):
mp-973372
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; MgIn5; In-Mg
OSTI Identifier:
1314095
DOI:
https://doi.org/10.17188/1314095

Citation Formats

The Materials Project. Materials Data on MgIn5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1314095.
The Materials Project. Materials Data on MgIn5 by Materials Project. United States. doi:https://doi.org/10.17188/1314095
The Materials Project. 2020. "Materials Data on MgIn5 by Materials Project". United States. doi:https://doi.org/10.17188/1314095. https://www.osti.gov/servlets/purl/1314095. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1314095,
title = {Materials Data on MgIn5 by Materials Project},
author = {The Materials Project},
abstractNote = {MgIn5 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent In atoms to form distorted MgIn6 cuboctahedra that share corners with twelve equivalent InIn12 cuboctahedra, edges with six equivalent MgIn6 cuboctahedra, and faces with two equivalent InIn12 cuboctahedra. All Mg–In bond lengths are 3.22 Å. There are three inequivalent In sites. In the first In site, In is bonded to three equivalent Mg and three equivalent In atoms to form a mixture of distorted corner, edge, and face-sharing InMg3In3 cuboctahedra. All In–In bond lengths are 3.40 Å. In the second In site, In is bonded to twelve In atoms to form InIn12 cuboctahedra that share corners with six equivalent MgIn6 cuboctahedra, corners with eighteen InMg3In3 cuboctahedra, edges with eighteen InMg3In3 cuboctahedra, a faceface with one MgIn6 cuboctahedra, and faces with thirteen InIn12 cuboctahedra. There are six shorter (3.36 Å) and three longer (3.44 Å) In–In bond lengths. In the third In site, In is bonded to twelve In atoms to form InIn12 cuboctahedra that share corners with eighteen InMg3In3 cuboctahedra, edges with eighteen InIn12 cuboctahedra, and faces with twenty InMg3In3 cuboctahedra. All In–In bond lengths are 3.36 Å.},
doi = {10.17188/1314095},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}