Materials Data on Y2Mn3Si5 by Materials Project

doi:10.17188/1751788

Title: Materials Data on Y2Mn3Si5 by Materials Project

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Abstract

Y2Mn3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Y–Si bond distances ranging from 2.79–3.11 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Si+2.40- atoms to form a mixture of distorted face, edge, and corner-sharing MnSi6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mn–Si bond distances ranging from 2.36–2.42 Å. In the second 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 (2.62 Å) Mn–Si bond lengths. 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 Y3+, 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 11-coordinate geometry to four equivalent Y3+, three Mn2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.72 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Y3+ and four equivalent Mn2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1198388

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; Y2Mn3Si5; Mn-Si-Y

OSTI Identifier:: 1751788

DOI:: https://doi.org/10.17188/1751788

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                    The Materials Project. Materials Data on Y2Mn3Si5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751788.

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                    The Materials Project. Materials Data on Y2Mn3Si5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751788

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                    The Materials Project. 2020.  
"Materials Data on Y2Mn3Si5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751788.  https://www.osti.gov/servlets/purl/1751788. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1751788,

  title        = {Materials Data on Y2Mn3Si5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Y2Mn3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Y–Si bond distances ranging from 2.79–3.11 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Si+2.40- atoms to form a mixture of distorted face, edge, and corner-sharing MnSi6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mn–Si bond distances ranging from 2.36–2.42 Å. In the second 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 (2.62 Å) Mn–Si bond lengths. 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 Y3+, 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 11-coordinate geometry to four equivalent Y3+, three Mn2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.72 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Y3+ and four equivalent Mn2+ atoms.},

  doi          = {10.17188/1751788},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1751788

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