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Title: Materials Data on ThMn12 by Materials Project

Abstract

ThMn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twenty Mn atoms. There are a spread of Th–Mn bond distances ranging from 3.06–3.19 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Th and ten Mn atoms to form a mixture of distorted corner, edge, and face-sharing MnTh2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.36–2.60 Å. In the second Mn site, Mn is bonded to two equivalent Th and ten Mn atoms to form a mixture of distorted corner, edge, and face-sharing MnTh2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.76 Å. In the third Mn site, Mn is bonded in a 1-coordinate geometry to one Th and thirteen Mn atoms. There are one shorter (2.22 Å) and four longer (2.83 Å) Mn–Mn bond lengths.

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1205517
Report Number(s):
mp-31221
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; ThMn12; Mn-Th

Citation Formats

The Materials Project. Materials Data on ThMn12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205517.
The Materials Project. Materials Data on ThMn12 by Materials Project. United States. https://doi.org/10.17188/1205517
The Materials Project. 2020. "Materials Data on ThMn12 by Materials Project". United States. https://doi.org/10.17188/1205517. https://www.osti.gov/servlets/purl/1205517.
@article{osti_1205517,
title = {Materials Data on ThMn12 by Materials Project},
author = {The Materials Project},
abstractNote = {ThMn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twenty Mn atoms. There are a spread of Th–Mn bond distances ranging from 3.06–3.19 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Th and ten Mn atoms to form a mixture of distorted corner, edge, and face-sharing MnTh2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.36–2.60 Å. In the second Mn site, Mn is bonded to two equivalent Th and ten Mn atoms to form a mixture of distorted corner, edge, and face-sharing MnTh2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.76 Å. In the third Mn site, Mn is bonded in a 1-coordinate geometry to one Th and thirteen Mn atoms. There are one shorter (2.22 Å) and four longer (2.83 Å) Mn–Mn bond lengths.},
doi = {10.17188/1205517},
url = {https://www.osti.gov/biblio/1205517}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}