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Title: Materials Data on ThMn3Al2 by Materials Project

Abstract

ThMn3Al2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to ten Mn and eight equivalent Al atoms. There are a spread of Th–Mn bond distances ranging from 3.02–3.44 Å. All Th–Al bond lengths are 3.32 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to three equivalent Th, three Mn, and four equivalent Al atoms. There are two shorter (2.49 Å) and one longer (2.67 Å) Mn–Mn bond lengths. All Mn–Al bond lengths are 2.64 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to four equivalent Th, four equivalent Mn, and four equivalent Al atoms. All Mn–Al bond lengths are 2.57 Å. Al is bonded to four equivalent Th, six Mn, and two equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlTh4Mn6Al2 cuboctahedra. Both Al–Al bond lengths are 2.73 Å.

Authors:
Publication Date:
Other Number(s):
mp-1217328
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; ThMn3Al2; Al-Mn-Th
OSTI Identifier:
1696066
DOI:
https://doi.org/10.17188/1696066

Citation Formats

The Materials Project. Materials Data on ThMn3Al2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1696066.
The Materials Project. Materials Data on ThMn3Al2 by Materials Project. United States. doi:https://doi.org/10.17188/1696066
The Materials Project. 2020. "Materials Data on ThMn3Al2 by Materials Project". United States. doi:https://doi.org/10.17188/1696066. https://www.osti.gov/servlets/purl/1696066. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1696066,
title = {Materials Data on ThMn3Al2 by Materials Project},
author = {The Materials Project},
abstractNote = {ThMn3Al2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to ten Mn and eight equivalent Al atoms. There are a spread of Th–Mn bond distances ranging from 3.02–3.44 Å. All Th–Al bond lengths are 3.32 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to three equivalent Th, three Mn, and four equivalent Al atoms. There are two shorter (2.49 Å) and one longer (2.67 Å) Mn–Mn bond lengths. All Mn–Al bond lengths are 2.64 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to four equivalent Th, four equivalent Mn, and four equivalent Al atoms. All Mn–Al bond lengths are 2.57 Å. Al is bonded to four equivalent Th, six Mn, and two equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlTh4Mn6Al2 cuboctahedra. Both Al–Al bond lengths are 2.73 Å.},
doi = {10.17188/1696066},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}