Materials Data on Tm2Mn3Si5 by Materials Project

doi:10.17188/1262483

Title: Materials Data on Tm2Mn3Si5 by Materials Project

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Abstract

Tm2Mn3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tm3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Tm–Si bond distances ranging from 2.76–3.11 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.39 Å) and two longer (2.60 Å) Mn–Si bond lengths. In the second Mn2+ site, Mn2+ is bonded to six Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing MnSi6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mn–Si bond distances ranging from 2.35–2.40 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Tm3+, four Mn2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.50 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Tm3+, four equivalent Mn2+, and two equivalent Si+2.40- atoms. There are one shorter (2.63 Å) and one longer (2.74 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-505330

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; Tm2Mn3Si5; Mn-Si-Tm

OSTI Identifier:: 1262483

DOI:: https://doi.org/10.17188/1262483

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                    The Materials Project. Materials Data on Tm2Mn3Si5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262483.

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                    The Materials Project. Materials Data on Tm2Mn3Si5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262483

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                    The Materials Project. 2020.  
"Materials Data on Tm2Mn3Si5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262483.  https://www.osti.gov/servlets/purl/1262483. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1262483,

  title        = {Materials Data on Tm2Mn3Si5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tm2Mn3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tm3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Tm–Si bond distances ranging from 2.76–3.11 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.39 Å) and two longer (2.60 Å) Mn–Si bond lengths. In the second Mn2+ site, Mn2+ is bonded to six Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing MnSi6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mn–Si bond distances ranging from 2.35–2.40 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Tm3+, four Mn2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.50 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Tm3+, four equivalent Mn2+, and two equivalent Si+2.40- atoms. There are one shorter (2.63 Å) and one longer (2.74 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Tm3+, three Mn2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.68 Å.},

  doi          = {10.17188/1262483},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1262483

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