Materials Data on In2CuAsSe2 by Materials Project

doi:10.17188/1718387

Title: Materials Data on In2CuAsSe2 by Materials Project

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Abstract

CuIn2AsSe2 is Stannite-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent InAs2Se2 tetrahedra. All Cu–Se bond lengths are 2.47 Å. In3+ is bonded to two equivalent As3- and two equivalent Se2- atoms to form InAs2Se2 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent InAs2Se2 tetrahedra. Both In–As bond lengths are 2.65 Å. Both In–Se bond lengths are 2.67 Å. As3- is bonded to four equivalent In3+ atoms to form AsIn4 tetrahedra that share corners with four equivalent AsIn4 tetrahedra and corners with eight equivalent SeIn2Cu2 tetrahedra. Se2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form SeIn2Cu2 tetrahedra that share corners with four equivalent AsIn4 tetrahedra and corners with eight equivalent SeIn2Cu2 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2019-01-13

Other Number(s):: mp-1223937

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; In2CuAsSe2; As-Cu-In-Se

OSTI Identifier:: 1718387

DOI:: https://doi.org/10.17188/1718387

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                    The Materials Project. Materials Data on In2CuAsSe2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1718387.

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                    The Materials Project. Materials Data on In2CuAsSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718387

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                    The Materials Project. 2019.  
"Materials Data on In2CuAsSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718387.  https://www.osti.gov/servlets/purl/1718387. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1718387,

  title        = {Materials Data on In2CuAsSe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuIn2AsSe2 is Stannite-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent InAs2Se2 tetrahedra. All Cu–Se bond lengths are 2.47 Å. In3+ is bonded to two equivalent As3- and two equivalent Se2- atoms to form InAs2Se2 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent InAs2Se2 tetrahedra. Both In–As bond lengths are 2.65 Å. Both In–Se bond lengths are 2.67 Å. As3- is bonded to four equivalent In3+ atoms to form AsIn4 tetrahedra that share corners with four equivalent AsIn4 tetrahedra and corners with eight equivalent SeIn2Cu2 tetrahedra. Se2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form SeIn2Cu2 tetrahedra that share corners with four equivalent AsIn4 tetrahedra and corners with eight equivalent SeIn2Cu2 tetrahedra.},

  doi          = {10.17188/1718387},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1718387

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