Materials Data on Tl5In3Se8 by Materials Project

doi:10.17188/1663624

Title: Materials Data on Tl5In3Se8 by Materials Project

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Abstract

Tl5In3Se8 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. there are three inequivalent Tl+1.40+ sites. In the first Tl+1.40+ site, Tl+1.40+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.50 Å) and four longer (3.54 Å) Tl–Se bond lengths. In the second Tl+1.40+ site, Tl+1.40+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.54 Å) and four longer (3.56 Å) Tl–Se bond lengths. In the third Tl+1.40+ site, Tl+1.40+ is bonded to four equivalent Se2- atoms to form TlSe4 tetrahedra that share edges with two equivalent InSe4 tetrahedra. All Tl–Se bond lengths are 2.73 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.66 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.66 Å. In the third In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share edges with two equivalent TlSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. There aremore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1216735

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; Tl5In3Se8; In-Se-Tl

OSTI Identifier:: 1663624

DOI:: https://doi.org/10.17188/1663624

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                    The Materials Project. Materials Data on Tl5In3Se8 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1663624.

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                    The Materials Project. Materials Data on Tl5In3Se8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1663624

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                    The Materials Project. 2019.  
"Materials Data on Tl5In3Se8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1663624.  https://www.osti.gov/servlets/purl/1663624. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1663624,

  title        = {Materials Data on Tl5In3Se8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tl5In3Se8 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. there are three inequivalent Tl+1.40+ sites. In the first Tl+1.40+ site, Tl+1.40+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.50 Å) and four longer (3.54 Å) Tl–Se bond lengths. In the second Tl+1.40+ site, Tl+1.40+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.54 Å) and four longer (3.56 Å) Tl–Se bond lengths. In the third Tl+1.40+ site, Tl+1.40+ is bonded to four equivalent Se2- atoms to form TlSe4 tetrahedra that share edges with two equivalent InSe4 tetrahedra. All Tl–Se bond lengths are 2.73 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.66 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.66 Å. In the third In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share edges with two equivalent TlSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl+1.40+ and two In3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to five Tl+1.40+ and one In3+ atom.},

  doi          = {10.17188/1663624},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1663624

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