Materials Data on ThMnSe3 by Materials Project

doi:10.17188/1188361

Title: Materials Data on ThMnSe3 by Materials Project

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Abstract

ThMnSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.95–3.19 Å. Mn2+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing MnSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.57 Å) and four longer (2.78 Å) Mn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Th4+ and two equivalent Mn2+ atoms to form distorted corner-sharing SeTh2Mn2 tetrahedra. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Th4+ and two equivalent Mn2+ atoms.

Authors:: The Materials Project

Publication Date:: Mon Aug 03 00:00:00 EDT 2020

Other Number(s):: mp-11778

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; ThMnSe3; Mn-Se-Th

OSTI Identifier:: 1188361

DOI:: https://doi.org/10.17188/1188361

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                    The Materials Project. Materials Data on ThMnSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1188361.

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                    The Materials Project. Materials Data on ThMnSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1188361

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                    The Materials Project. 2020.  
"Materials Data on ThMnSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1188361.  https://www.osti.gov/servlets/purl/1188361. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1188361,

  title        = {Materials Data on ThMnSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ThMnSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.95–3.19 Å. Mn2+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing MnSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.57 Å) and four longer (2.78 Å) Mn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Th4+ and two equivalent Mn2+ atoms to form distorted corner-sharing SeTh2Mn2 tetrahedra. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Th4+ and two equivalent Mn2+ atoms.},

  doi          = {10.17188/1188361},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Aug 03 00:00:00 EDT 2020},

  month        = {Mon Aug 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1188361

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