Materials Data on TlIn(PSe3)2 by Materials Project

doi:10.17188/1195163

Title: Materials Data on TlIn(PSe3)2 by Materials Project

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Abstract

TlInP2Se6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.23–4.14 Å. In1+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.75–2.88 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.27 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.27 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Tl1+, one In1+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In1+ and one P5+ atom. In the fourth Se2- site, Se2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-24

Other Number(s):: mp-19985

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; TlIn(PSe3)2; In-P-Se-Tl

OSTI Identifier:: 1195163

DOI:: https://doi.org/10.17188/1195163

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                    The Materials Project. Materials Data on TlIn(PSe3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1195163.

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                    The Materials Project. Materials Data on TlIn(PSe3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1195163

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                    The Materials Project. 2020.  
"Materials Data on TlIn(PSe3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1195163.  https://www.osti.gov/servlets/purl/1195163. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1195163,

  title        = {Materials Data on TlIn(PSe3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TlInP2Se6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.23–4.14 Å. In1+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.75–2.88 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.27 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.27 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Tl1+, one In1+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Tl1+, one In1+, and one P5+ atom.},

  doi          = {10.17188/1195163},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1195163

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