Materials Data on Ga2CuAg(TeSe)2 by Materials Project

doi:10.17188/1745217

Title: Materials Data on Ga2CuAg(TeSe)2 by Materials Project

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Abstract

AgCuGa2(TeSe)2 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form AgTe2Se2 tetrahedra that share corners with four equivalent CuTe2Se2 tetrahedra and corners with eight GaTe2Se2 tetrahedra. Both Ag–Te bond lengths are 2.75 Å. Both Ag–Se bond lengths are 2.69 Å. Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with four equivalent AgTe2Se2 tetrahedra and corners with eight GaTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.57 Å. Both Cu–Se bond lengths are 2.51 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form GaTe2Se2 tetrahedra that share corners with four equivalent AgTe2Se2 tetrahedra, corners with four equivalent CuTe2Se2 tetrahedra, and corners with four equivalent GaTe2Se2 tetrahedra. Both Ga–Te bond lengths are 2.65 Å. Both Ga–Se bond lengths are 2.48 Å. In the second Ga3+ site, Ga3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form GaTe2Se2 tetrahedra that share corners with four equivalent AgTe2Se2 tetrahedra, corners with four equivalent CuTe2Se2more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1224952

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; Ga2CuAg(TeSe)2; Ag-Cu-Ga-Se-Te

OSTI Identifier:: 1745217

DOI:: https://doi.org/10.17188/1745217

Citation Formats


                    The Materials Project. Materials Data on Ga2CuAg(TeSe)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1745217.

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                    The Materials Project. Materials Data on Ga2CuAg(TeSe)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1745217

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                    The Materials Project. 2020.  
"Materials Data on Ga2CuAg(TeSe)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1745217.  https://www.osti.gov/servlets/purl/1745217. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1745217,

  title        = {Materials Data on Ga2CuAg(TeSe)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AgCuGa2(TeSe)2 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form AgTe2Se2 tetrahedra that share corners with four equivalent CuTe2Se2 tetrahedra and corners with eight GaTe2Se2 tetrahedra. Both Ag–Te bond lengths are 2.75 Å. Both Ag–Se bond lengths are 2.69 Å. Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with four equivalent AgTe2Se2 tetrahedra and corners with eight GaTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.57 Å. Both Cu–Se bond lengths are 2.51 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form GaTe2Se2 tetrahedra that share corners with four equivalent AgTe2Se2 tetrahedra, corners with four equivalent CuTe2Se2 tetrahedra, and corners with four equivalent GaTe2Se2 tetrahedra. Both Ga–Te bond lengths are 2.65 Å. Both Ga–Se bond lengths are 2.48 Å. In the second Ga3+ site, Ga3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form GaTe2Se2 tetrahedra that share corners with four equivalent AgTe2Se2 tetrahedra, corners with four equivalent CuTe2Se2 tetrahedra, and corners with four equivalent GaTe2Se2 tetrahedra. Both Ga–Te bond lengths are 2.66 Å. Both Ga–Se bond lengths are 2.51 Å. Te2- is bonded to one Ag1+, one Cu1+, and two Ga3+ atoms to form TeGa2CuAg tetrahedra that share corners with four equivalent TeGa2CuAg tetrahedra and corners with eight equivalent SeGa2CuAg tetrahedra. Se2- is bonded to one Ag1+, one Cu1+, and two Ga3+ atoms to form SeGa2CuAg tetrahedra that share corners with four equivalent SeGa2CuAg tetrahedra and corners with eight equivalent TeGa2CuAg tetrahedra.},

  doi          = {10.17188/1745217},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1745217

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