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Title: Materials Data on Mn3Sn by Materials Project

Abstract

Mn3Sn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Mn and four equivalent Sn atoms to form distorted MnMn8Sn4 cuboctahedra that share corners with four equivalent SnMn12 cuboctahedra, corners with fourteen equivalent MnMn8Sn4 cuboctahedra, edges with six equivalent SnMn12 cuboctahedra, edges with twelve MnMn8Sn4 cuboctahedra, faces with four equivalent SnMn12 cuboctahedra, and faces with sixteen MnMn8Sn4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.72–2.87 Å. All Mn–Sn bond lengths are 2.80 Å. In the second Mn site, Mn is bonded to eight equivalent Mn and four equivalent Sn atoms to form distorted MnMn8Sn4 cuboctahedra that share corners with four equivalent SnMn12 cuboctahedra, corners with fourteen MnMn8Sn4 cuboctahedra, edges with six equivalent SnMn12 cuboctahedra, edges with twelve equivalent MnMn8Sn4 cuboctahedra, faces with four equivalent SnMn12 cuboctahedra, and faces with sixteen MnMn8Sn4 cuboctahedra. All Mn–Sn bond lengths are 2.80 Å. Sn is bonded to twelve Mn atoms to form SnMn12 cuboctahedra that share corners with six equivalent SnMn12 cuboctahedra, corners with twelve MnMn8Sn4 cuboctahedra, edges with eighteen MnMn8Sn4 cuboctahedra, faces with eight equivalent SnMn12more » cuboctahedra, and faces with twelve MnMn8Sn4 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-22389
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; Mn3Sn; Mn-Sn
OSTI Identifier:
1197606
DOI:
https://doi.org/10.17188/1197606

Citation Formats

The Materials Project. Materials Data on Mn3Sn by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197606.
The Materials Project. Materials Data on Mn3Sn by Materials Project. United States. doi:https://doi.org/10.17188/1197606
The Materials Project. 2020. "Materials Data on Mn3Sn by Materials Project". United States. doi:https://doi.org/10.17188/1197606. https://www.osti.gov/servlets/purl/1197606. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1197606,
title = {Materials Data on Mn3Sn by Materials Project},
author = {The Materials Project},
abstractNote = {Mn3Sn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Mn and four equivalent Sn atoms to form distorted MnMn8Sn4 cuboctahedra that share corners with four equivalent SnMn12 cuboctahedra, corners with fourteen equivalent MnMn8Sn4 cuboctahedra, edges with six equivalent SnMn12 cuboctahedra, edges with twelve MnMn8Sn4 cuboctahedra, faces with four equivalent SnMn12 cuboctahedra, and faces with sixteen MnMn8Sn4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.72–2.87 Å. All Mn–Sn bond lengths are 2.80 Å. In the second Mn site, Mn is bonded to eight equivalent Mn and four equivalent Sn atoms to form distorted MnMn8Sn4 cuboctahedra that share corners with four equivalent SnMn12 cuboctahedra, corners with fourteen MnMn8Sn4 cuboctahedra, edges with six equivalent SnMn12 cuboctahedra, edges with twelve equivalent MnMn8Sn4 cuboctahedra, faces with four equivalent SnMn12 cuboctahedra, and faces with sixteen MnMn8Sn4 cuboctahedra. All Mn–Sn bond lengths are 2.80 Å. Sn is bonded to twelve Mn atoms to form SnMn12 cuboctahedra that share corners with six equivalent SnMn12 cuboctahedra, corners with twelve MnMn8Sn4 cuboctahedra, edges with eighteen MnMn8Sn4 cuboctahedra, faces with eight equivalent SnMn12 cuboctahedra, and faces with twelve MnMn8Sn4 cuboctahedra.},
doi = {10.17188/1197606},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}