Materials Data on U2MnFeSe6 by Materials Project

doi:10.17188/1695846

Title: Materials Data on U2MnFeSe6 by Materials Project

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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:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

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

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                    The Materials Project. Materials Data on U2MnFeSe6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1695846.

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                    The Materials Project. Materials Data on U2MnFeSe6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1695846

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                    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

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@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         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1695846

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