Materials Data on ZnGaCuSe3 by Materials Project

doi:10.17188/1674745

Title: Materials Data on ZnGaCuSe3 by Materials Project

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Abstract

CuGaZnSe3 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with five equivalent ZnSe4 tetrahedra, and corners with five equivalent GaSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.44 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra, corners with five equivalent CuSe4 tetrahedra, and corners with five equivalent GaSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.46–2.51 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent GaSe4 tetrahedra, corners with five equivalent CuSe4 tetrahedra, and corners with five equivalent ZnSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.51 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Ga3+ atom to form corner-sharing SeZnGaCu2 tetrahedra. In the second Se2- site, Se2- is bonded to one Cu1+, two equivalent Zn2+, and one Ga3+ atom to form corner-sharing SeZn2GaCu tetrahedra.more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1215574

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; ZnGaCuSe3; Cu-Ga-Se-Zn

OSTI Identifier:: 1674745

DOI:: https://doi.org/10.17188/1674745

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                    The Materials Project. Materials Data on ZnGaCuSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1674745.

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                    The Materials Project. Materials Data on ZnGaCuSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1674745

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                    The Materials Project. 2020.  
"Materials Data on ZnGaCuSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1674745.  https://www.osti.gov/servlets/purl/1674745. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1674745,

  title        = {Materials Data on ZnGaCuSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuGaZnSe3 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with five equivalent ZnSe4 tetrahedra, and corners with five equivalent GaSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.44 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra, corners with five equivalent CuSe4 tetrahedra, and corners with five equivalent GaSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.46–2.51 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent GaSe4 tetrahedra, corners with five equivalent CuSe4 tetrahedra, and corners with five equivalent ZnSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.51 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Ga3+ atom to form corner-sharing SeZnGaCu2 tetrahedra. In the second Se2- site, Se2- is bonded to one Cu1+, two equivalent Zn2+, and one Ga3+ atom to form corner-sharing SeZn2GaCu tetrahedra. In the third Se2- site, Se2- is bonded to one Cu1+, one Zn2+, and two equivalent Ga3+ atoms to form corner-sharing SeZnGa2Cu tetrahedra.},

  doi          = {10.17188/1674745},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1674745

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