U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-1216941
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Fe-Mn-Se-U; U2MnFeSe6; crystal structure
- OSTI Identifier:
- 1695846
- DOI:
- https://doi.org/10.17188/1695846
Citation Formats
Materials Data on U2MnFeSe6 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1695846.
Materials Data on U2MnFeSe6 by Materials Project. United States. doi:https://doi.org/10.17188/1695846
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:Fri Jan 11 23:00:00 EST 2019
@article{osti_1695846,
title = {Materials Data on U2MnFeSe6 by 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}
}