Materials Data on InGaCu2(TeSe)2 by Materials Project

doi:10.17188/1687320

Title: Materials Data on InGaCu2(TeSe)2 by Materials Project

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Abstract

Cu2InGa(TeSe)2 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with four equivalent CuTe2Se2 tetrahedra, corners with four equivalent InTe2Se2 tetrahedra, and corners with four equivalent GaTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.59 Å. Both Cu–Se bond lengths are 2.50 Å. In the second Cu1+ site, Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with four equivalent CuTe2Se2 tetrahedra, corners with four equivalent InTe2Se2 tetrahedra, and corners with four equivalent GaTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.58 Å. Both Cu–Se bond lengths are 2.46 Å. In3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form InTe2Se2 tetrahedra that share corners with four equivalent GaTe2Se2 tetrahedra and corners with eight CuTe2Se2 tetrahedra. Both In–Te bond lengths are 2.82 Å. Both In–Se bond lengths are 2.69 Å. Ga3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form GaTe2Se2 tetrahedra that share corners with four equivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-13

Other Number(s):: mp-1224180

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; InGaCu2(TeSe)2; Cu-Ga-In-Se-Te

OSTI Identifier:: 1687320

DOI:: https://doi.org/10.17188/1687320

Citation Formats


                    The Materials Project. Materials Data on InGaCu2(TeSe)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1687320.

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                    The Materials Project. Materials Data on InGaCu2(TeSe)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1687320

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                    The Materials Project. 2019.  
"Materials Data on InGaCu2(TeSe)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1687320.  https://www.osti.gov/servlets/purl/1687320. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1687320,

  title        = {Materials Data on InGaCu2(TeSe)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu2InGa(TeSe)2 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with four equivalent CuTe2Se2 tetrahedra, corners with four equivalent InTe2Se2 tetrahedra, and corners with four equivalent GaTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.59 Å. Both Cu–Se bond lengths are 2.50 Å. In the second Cu1+ site, Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with four equivalent CuTe2Se2 tetrahedra, corners with four equivalent InTe2Se2 tetrahedra, and corners with four equivalent GaTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.58 Å. Both Cu–Se bond lengths are 2.46 Å. In3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form InTe2Se2 tetrahedra that share corners with four equivalent GaTe2Se2 tetrahedra and corners with eight CuTe2Se2 tetrahedra. Both In–Te bond lengths are 2.82 Å. Both In–Se bond lengths are 2.69 Å. Ga3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form GaTe2Se2 tetrahedra that share corners with four equivalent InTe2Se2 tetrahedra and corners with eight CuTe2Se2 tetrahedra. Both Ga–Te bond lengths are 2.67 Å. Both Ga–Se bond lengths are 2.52 Å. Te2- is bonded to two Cu1+, one In3+, and one Ga3+ atom to form TeInGaCu2 tetrahedra that share corners with four equivalent TeInGaCu2 tetrahedra and corners with eight equivalent SeInGaCu2 tetrahedra. Se2- is bonded to two Cu1+, one In3+, and one Ga3+ atom to form SeInGaCu2 tetrahedra that share corners with four equivalent SeInGaCu2 tetrahedra and corners with eight equivalent TeInGaCu2 tetrahedra.},

  doi          = {10.17188/1687320},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1687320

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