Materials Data on Tm5(SiSb)2 by Materials Project

doi:10.17188/1188344

Title: Materials Data on Tm5(SiSb)2 by Materials Project

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Abstract

Tm5Sb2Si2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to three equivalent Si and three equivalent Sb atoms to form distorted TmSi3Sb3 pentagonal pyramids that share corners with three equivalent TmSi4Sb2 octahedra, corners with ten equivalent TmSi3Sb3 pentagonal pyramids, edges with seven equivalent TmSi3Sb3 pentagonal pyramids, faces with two equivalent TmSi4Sb2 octahedra, and faces with two equivalent TmSi3Sb3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are one shorter (2.89 Å) and two longer (2.98 Å) Tm–Si bond lengths. There are one shorter (3.11 Å) and two longer (3.14 Å) Tm–Sb bond lengths. In the second Tm site, Tm is bonded to four equivalent Si and two equivalent Sb atoms to form TmSi4Sb2 octahedra that share corners with four equivalent TmSi4Sb2 octahedra, corners with twelve equivalent TmSi3Sb3 pentagonal pyramids, and faces with eight equivalent TmSi3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. There are two shorter (3.02 Å) and two longer (3.03 Å) Tm–Si bond lengths. Both Tm–Sb bond lengths are 3.07 Å. Si is bonded in a 8-coordinate geometry to eight Tm atoms. Sb is bonded tomore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-11749

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; Tm5(SiSb)2; Sb-Si-Tm

OSTI Identifier:: 1188344

DOI:: https://doi.org/10.17188/1188344

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                    The Materials Project. Materials Data on Tm5(SiSb)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1188344.

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                    The Materials Project. Materials Data on Tm5(SiSb)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1188344

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                    The Materials Project. 2020.  
"Materials Data on Tm5(SiSb)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1188344.  https://www.osti.gov/servlets/purl/1188344. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1188344,

  title        = {Materials Data on Tm5(SiSb)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tm5Sb2Si2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to three equivalent Si and three equivalent Sb atoms to form distorted TmSi3Sb3 pentagonal pyramids that share corners with three equivalent TmSi4Sb2 octahedra, corners with ten equivalent TmSi3Sb3 pentagonal pyramids, edges with seven equivalent TmSi3Sb3 pentagonal pyramids, faces with two equivalent TmSi4Sb2 octahedra, and faces with two equivalent TmSi3Sb3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are one shorter (2.89 Å) and two longer (2.98 Å) Tm–Si bond lengths. There are one shorter (3.11 Å) and two longer (3.14 Å) Tm–Sb bond lengths. In the second Tm site, Tm is bonded to four equivalent Si and two equivalent Sb atoms to form TmSi4Sb2 octahedra that share corners with four equivalent TmSi4Sb2 octahedra, corners with twelve equivalent TmSi3Sb3 pentagonal pyramids, and faces with eight equivalent TmSi3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. There are two shorter (3.02 Å) and two longer (3.03 Å) Tm–Si bond lengths. Both Tm–Sb bond lengths are 3.07 Å. Si is bonded in a 8-coordinate geometry to eight Tm atoms. Sb is bonded to seven Tm atoms to form a mixture of distorted edge and corner-sharing SbTm7 pentagonal bipyramids.},

  doi          = {10.17188/1188344},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1188344

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