Materials Data on Sm2TlI5 by Materials Project

doi:10.17188/1751214

Title: Materials Data on Sm2TlI5 by Materials Project

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Abstract

Sm2TlI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sm–I bond distances ranging from 3.20–3.42 Å. In the second Sm2+ site, Sm2+ is bonded to seven I1- atoms to form distorted edge-sharing SmI7 pentagonal bipyramids. There are a spread of Sm–I bond distances ranging from 3.18–3.35 Å. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.48–3.96 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Sm2+ and two equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing ISm2Tl2 tetrahedra. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three Sm2+ and two equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to three Sm2+ and two equivalent Tl1+ atoms. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to three Sm2+ and two equivalent Tl1+ atoms. In the fifth I1- site, I1-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1209030

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; Sm2TlI5; I-Sm-Tl

OSTI Identifier:: 1751214

DOI:: https://doi.org/10.17188/1751214

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                    The Materials Project. Materials Data on Sm2TlI5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751214.

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                    The Materials Project. Materials Data on Sm2TlI5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751214

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                    The Materials Project. 2020.  
"Materials Data on Sm2TlI5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751214.  https://www.osti.gov/servlets/purl/1751214. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1751214,

  title        = {Materials Data on Sm2TlI5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sm2TlI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sm–I bond distances ranging from 3.20–3.42 Å. In the second Sm2+ site, Sm2+ is bonded to seven I1- atoms to form distorted edge-sharing SmI7 pentagonal bipyramids. There are a spread of Sm–I bond distances ranging from 3.18–3.35 Å. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.48–3.96 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Sm2+ and two equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing ISm2Tl2 tetrahedra. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three Sm2+ and two equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to three Sm2+ and two equivalent Tl1+ atoms. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to three Sm2+ and two equivalent Tl1+ atoms. In the fifth I1- site, I1- is bonded to four Sm2+ atoms to form distorted ISm4 tetrahedra that share corners with six ISm2Tl2 tetrahedra and an edgeedge with one ISm4 tetrahedra.},

  doi          = {10.17188/1751214},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1751214

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