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Title: Materials Data on BaMgIn3 by Materials Project

Abstract

BaMgIn3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to four equivalent Mg and twelve In atoms. All Ba–Mg bond lengths are 4.01 Å. There are eight shorter (3.76 Å) and four longer (4.01 Å) Ba–In bond lengths. Mg is bonded to four equivalent Ba and eight In atoms to form distorted MgBa4In8 tetrahedra that share corners with four equivalent InBa4Mg4In4 cuboctahedra, corners with twelve equivalent MgBa4In8 tetrahedra, edges with two equivalent InBa4Mg4In4 cuboctahedra, faces with four equivalent InBa4Mg4In4 cuboctahedra, and faces with four equivalent MgBa4In8 tetrahedra. There are four shorter (2.99 Å) and four longer (3.46 Å) Mg–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to four equivalent Ba, two equivalent Mg, and three In atoms. There are one shorter (2.91 Å) and two longer (2.99 Å) In–In bond lengths. In the second In site, In is bonded to four equivalent Ba, four equivalent Mg, and four equivalent In atoms to form InBa4Mg4In4 cuboctahedra that share corners with twelve equivalent InBa4Mg4In4 cuboctahedra, corners with four equivalent MgBa4In8 tetrahedra, edges with two equivalent MgBa4In8 tetrahedra, faces withmore » four equivalent InBa4Mg4In4 cuboctahedra, and faces with four equivalent MgBa4In8 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1227881
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; BaMgIn3; Ba-In-Mg
OSTI Identifier:
1685155
DOI:
https://doi.org/10.17188/1685155

Citation Formats

The Materials Project. Materials Data on BaMgIn3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685155.
The Materials Project. Materials Data on BaMgIn3 by Materials Project. United States. doi:https://doi.org/10.17188/1685155
The Materials Project. 2020. "Materials Data on BaMgIn3 by Materials Project". United States. doi:https://doi.org/10.17188/1685155. https://www.osti.gov/servlets/purl/1685155. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1685155,
title = {Materials Data on BaMgIn3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaMgIn3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to four equivalent Mg and twelve In atoms. All Ba–Mg bond lengths are 4.01 Å. There are eight shorter (3.76 Å) and four longer (4.01 Å) Ba–In bond lengths. Mg is bonded to four equivalent Ba and eight In atoms to form distorted MgBa4In8 tetrahedra that share corners with four equivalent InBa4Mg4In4 cuboctahedra, corners with twelve equivalent MgBa4In8 tetrahedra, edges with two equivalent InBa4Mg4In4 cuboctahedra, faces with four equivalent InBa4Mg4In4 cuboctahedra, and faces with four equivalent MgBa4In8 tetrahedra. There are four shorter (2.99 Å) and four longer (3.46 Å) Mg–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to four equivalent Ba, two equivalent Mg, and three In atoms. There are one shorter (2.91 Å) and two longer (2.99 Å) In–In bond lengths. In the second In site, In is bonded to four equivalent Ba, four equivalent Mg, and four equivalent In atoms to form InBa4Mg4In4 cuboctahedra that share corners with twelve equivalent InBa4Mg4In4 cuboctahedra, corners with four equivalent MgBa4In8 tetrahedra, edges with two equivalent MgBa4In8 tetrahedra, faces with four equivalent InBa4Mg4In4 cuboctahedra, and faces with four equivalent MgBa4In8 tetrahedra.},
doi = {10.17188/1685155},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}