Materials Data on Tl3In7Se10 by Materials Project

doi:10.17188/1282734

Title: Materials Data on Tl3In7Se10 by Materials Project

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Abstract

Tl3In7Se10 is I4/mcm-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first 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 3.49–3.51 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.49–3.52 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.49–3.53 Å. There are seven inequivalent In+2.43+ sites. In the first In+2.43+ site, In+2.43+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are one shorter (2.65 Å) and three longer (2.66 Å) In–Se bond lengths. In the second In+2.43+ site, In+2.43+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.65–2.67 Å. In the third In+2.43+ site, In+2.43+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are three shorter (2.65 Å) and one longer (2.66 Å)more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-675519

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; Tl3In7Se10; In-Se-Tl

OSTI Identifier:: 1282734

DOI:: https://doi.org/10.17188/1282734

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                    The Materials Project. Materials Data on Tl3In7Se10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282734.

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                    The Materials Project. Materials Data on Tl3In7Se10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282734

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                    The Materials Project. 2020.  
"Materials Data on Tl3In7Se10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282734.  https://www.osti.gov/servlets/purl/1282734. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1282734,

  title        = {Materials Data on Tl3In7Se10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tl3In7Se10 is I4/mcm-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first 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 3.49–3.51 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.49–3.52 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.49–3.53 Å. There are seven inequivalent In+2.43+ sites. In the first In+2.43+ site, In+2.43+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are one shorter (2.65 Å) and three longer (2.66 Å) In–Se bond lengths. In the second In+2.43+ site, In+2.43+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.65–2.67 Å. In the third In+2.43+ site, In+2.43+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are three shorter (2.65 Å) and one longer (2.66 Å) In–Se bond lengths. In the fourth In+2.43+ site, In+2.43+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are three shorter (2.65 Å) and one longer (2.66 Å) In–Se bond lengths. In the fifth In+2.43+ site, In+2.43+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of In–Se bond distances ranging from 3.49–3.51 Å. In the sixth In+2.43+ site, In+2.43+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are two shorter (3.49 Å) and six longer (3.50 Å) In–Se bond lengths. In the seventh In+2.43+ site, In+2.43+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.66 Å) In–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Tl1+ and four In+2.43+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Tl1+ and three In+2.43+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Tl1+ and four In+2.43+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and four In+2.43+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Tl1+ and four In+2.43+ atoms. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Tl1+ and three In+2.43+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Tl1+ and four In+2.43+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Tl1+ and three In+2.43+ atoms. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Tl1+ and three In+2.43+ atoms. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Tl1+ and four In+2.43+ atoms.},

  doi          = {10.17188/1282734},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1282734

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