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Title: Materials Data on U2MnFeSe6 by Materials Project

Abstract

U2MnFeSe6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U+3.50+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–3.22 Å. Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with two equivalent FeSe6 octahedra and edges with two equivalent MnSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.56 Å) and four longer (2.65 Å) Mn–Se bond lengths. Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with two equivalent MnSe6 octahedra and edges with two equivalent FeSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.52 Å) and four longer (2.58 Å) Fe–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent U+3.50+ and two equivalent Mn2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent U+3.50+ and two equivalent Fe3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent U+3.50+, one Mn2+, and one Fe3+ atom to form distorted corner-sharing SeU2MnFemore » tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1216941
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; U2MnFeSe6; Fe-Mn-Se-U
OSTI Identifier:
1695846
DOI:
https://doi.org/10.17188/1695846

Citation Formats

The Materials Project. Materials Data on U2MnFeSe6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1695846.
The Materials Project. Materials Data on U2MnFeSe6 by Materials Project. United States. doi:https://doi.org/10.17188/1695846
The Materials Project. 2019. "Materials Data on U2MnFeSe6 by Materials Project". United States. doi:https://doi.org/10.17188/1695846. https://www.osti.gov/servlets/purl/1695846. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1695846,
title = {Materials Data on U2MnFeSe6 by Materials Project},
author = {The Materials Project},
abstractNote = {U2MnFeSe6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U+3.50+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.90–3.22 Å. Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with two equivalent FeSe6 octahedra and edges with two equivalent MnSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.56 Å) and four longer (2.65 Å) Mn–Se bond lengths. Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with two equivalent MnSe6 octahedra and edges with two equivalent FeSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.52 Å) and four longer (2.58 Å) Fe–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent U+3.50+ and two equivalent Mn2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent U+3.50+ and two equivalent Fe3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent U+3.50+, one Mn2+, and one Fe3+ atom to form distorted corner-sharing SeU2MnFe tetrahedra.},
doi = {10.17188/1695846},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}