Materials Data on Er2Mn3Si5 by Materials Project

doi:10.17188/1272694

Title: Materials Data on Er2Mn3Si5 by Materials Project

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Abstract

Er2Mn3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Er3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Er–Si bond distances ranging from 2.77–3.09 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 corner, edge, and face-sharing MnSi6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mn–Si bond distances ranging from 2.36–2.40 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.38 Å) and two longer (2.63 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 10-coordinate geometry to four equivalent Er3+ and four equivalent Mn2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Er3+, three Mn2+, and four Si+2.40- atoms. There are two shorter (2.50 Å) and two longer (2.70 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Er3+, four Mn2+, and two equivalent Si+2.40- atoms.

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-622190

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; Er2Mn3Si5; Er-Mn-Si

OSTI Identifier:: 1272694

DOI:: https://doi.org/10.17188/1272694

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                    The Materials Project. Materials Data on Er2Mn3Si5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272694.

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                    The Materials Project. Materials Data on Er2Mn3Si5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272694

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                    The Materials Project. 2020.  
"Materials Data on Er2Mn3Si5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272694.  https://www.osti.gov/servlets/purl/1272694. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1272694,

  title        = {Materials Data on Er2Mn3Si5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Er2Mn3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Er3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Er–Si bond distances ranging from 2.77–3.09 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 corner, edge, and face-sharing MnSi6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mn–Si bond distances ranging from 2.36–2.40 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.38 Å) and two longer (2.63 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 10-coordinate geometry to four equivalent Er3+ and four equivalent Mn2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Er3+, three Mn2+, and four Si+2.40- atoms. There are two shorter (2.50 Å) and two longer (2.70 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Er3+, four Mn2+, and two equivalent Si+2.40- atoms.},

  doi          = {10.17188/1272694},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1272694

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