Materials Data on Tl2SiSe3 by Materials Project

doi:10.17188/1190573

Title: Materials Data on Tl2SiSe3 by Materials Project

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Abstract

Tl2SiSe3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.12–3.82 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.21–4.01 Å. Si4+ is bonded to four Se2- atoms to form edge-sharing SiSe4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.35 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five Tl1+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to five Tl1+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to five Tl1+ and two equivalent Si4+ atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-14241

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; Tl2SiSe3; Se-Si-Tl

OSTI Identifier:: 1190573

DOI:: https://doi.org/10.17188/1190573

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                    The Materials Project. Materials Data on Tl2SiSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1190573.

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                    The Materials Project. Materials Data on Tl2SiSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1190573

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                    The Materials Project. 2020.  
"Materials Data on Tl2SiSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1190573.  https://www.osti.gov/servlets/purl/1190573. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1190573,

  title        = {Materials Data on Tl2SiSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tl2SiSe3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.12–3.82 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.21–4.01 Å. Si4+ is bonded to four Se2- atoms to form edge-sharing SiSe4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.35 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five Tl1+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to five Tl1+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to five Tl1+ and two equivalent Si4+ atoms.},

  doi          = {10.17188/1190573},

  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/10.17188/1190573

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