Materials Data on Tl2GaCu3Se4 by Materials Project

doi:10.17188/1711488

Title: Materials Data on Tl2GaCu3Se4 by Materials Project

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Abstract

Cu3Tl2GaSe4 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and edges with four CuSe4 tetrahedra. All Cu–Se bond lengths are 2.55 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, edges with two equivalent CuSe4 tetrahedra, and edges with two equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.52 Å. In the third Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, edges with two equivalent CuSe4 tetrahedra, and edges with two equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.52 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.42–3.47 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges withmore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1216617

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; Tl2GaCu3Se4; Cu-Ga-Se-Tl

OSTI Identifier:: 1711488

DOI:: https://doi.org/10.17188/1711488

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                    The Materials Project. Materials Data on Tl2GaCu3Se4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711488.

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                    The Materials Project. Materials Data on Tl2GaCu3Se4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711488

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                    The Materials Project. 2020.  
"Materials Data on Tl2GaCu3Se4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711488.  https://www.osti.gov/servlets/purl/1711488. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1711488,

  title        = {Materials Data on Tl2GaCu3Se4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu3Tl2GaSe4 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and edges with four CuSe4 tetrahedra. All Cu–Se bond lengths are 2.55 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, edges with two equivalent CuSe4 tetrahedra, and edges with two equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.52 Å. In the third Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, edges with two equivalent CuSe4 tetrahedra, and edges with two equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.52 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.42–3.47 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with four CuSe4 tetrahedra. All Ga–Se bond lengths are 2.50 Å. Se2- is bonded in a 8-coordinate geometry to three Cu1+, four equivalent Tl1+, and one Ga3+ atom.},

  doi          = {10.17188/1711488},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1711488

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