Materials Data on TlCuPSe3 by Materials Project

doi:10.17188/1274950

Title: Materials Data on TlCuPSe3 by Materials Project

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Abstract

CuTlPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu1+ is bonded in a trigonal planar geometry to one Tl1+ and three Se2- atoms. The Cu–Tl bond length is 3.35 Å. There are a spread of Cu–Se bond distances ranging from 2.34–2.38 Å. Tl1+ is bonded in a 9-coordinate geometry to one Cu1+ and eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.40–3.96 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.25 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Cu1+, four equivalent Tl1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Cu1+, one Tl1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one Cu1+, three equivalent Tl1+, and one P4+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-569129

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; TlCuPSe3; Cu-P-Se-Tl

OSTI Identifier:: 1274950

DOI:: https://doi.org/10.17188/1274950

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                    The Materials Project. Materials Data on TlCuPSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274950.

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                    The Materials Project. Materials Data on TlCuPSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274950

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                    The Materials Project. 2020.  
"Materials Data on TlCuPSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274950.  https://www.osti.gov/servlets/purl/1274950. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1274950,

  title        = {Materials Data on TlCuPSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuTlPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu1+ is bonded in a trigonal planar geometry to one Tl1+ and three Se2- atoms. The Cu–Tl bond length is 3.35 Å. There are a spread of Cu–Se bond distances ranging from 2.34–2.38 Å. Tl1+ is bonded in a 9-coordinate geometry to one Cu1+ and eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.40–3.96 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.25 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Cu1+, four equivalent Tl1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Cu1+, one Tl1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one Cu1+, three equivalent Tl1+, and one P4+ atom.},

  doi          = {10.17188/1274950},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1274950

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