Materials Data on Sm(Tl3Te2)3 by Materials Project

doi:10.17188/1686032

Title: Materials Data on Sm(Tl3Te2)3 by Materials Project

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Abstract

Tl9SmTe6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sm3+ is bonded to six Te2- atoms to form SmTe6 octahedra that share corners with six equivalent TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are two shorter (3.19 Å) and four longer (3.22 Å) Sm–Te bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with six equivalent SmTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are four shorter (3.55 Å) and two longer (3.58 Å) Tl–Te bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.24–3.70 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm3+ and nine Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to one Sm3+ and seven Tl1+ atoms.

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1188848

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; Sm(Tl3Te2)3; Sm-Te-Tl

OSTI Identifier:: 1686032

DOI:: https://doi.org/10.17188/1686032

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                    The Materials Project. Materials Data on Sm(Tl3Te2)3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1686032.

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                    The Materials Project. Materials Data on Sm(Tl3Te2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1686032

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                    The Materials Project. 2019.  
"Materials Data on Sm(Tl3Te2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1686032.  https://www.osti.gov/servlets/purl/1686032. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1686032,

  title        = {Materials Data on Sm(Tl3Te2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tl9SmTe6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sm3+ is bonded to six Te2- atoms to form SmTe6 octahedra that share corners with six equivalent TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are two shorter (3.19 Å) and four longer (3.22 Å) Sm–Te bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with six equivalent SmTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are four shorter (3.55 Å) and two longer (3.58 Å) Tl–Te bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.24–3.70 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm3+ and nine Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to one Sm3+ and seven Tl1+ atoms.},

  doi          = {10.17188/1686032},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1686032

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