Materials Data on GaCuTe2 by Materials Project

doi:10.17188/1654506

Title: Materials Data on GaCuTe2 by Materials Project

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Abstract

CuGaTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu1+ is bonded to six Te2- atoms to form CuTe6 octahedra that share corners with six equivalent CuTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with eight equivalent GaTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.82 Å) and four longer (2.86 Å) Cu–Te bond lengths. Ga3+ is bonded to six Te2- atoms to form GaTe6 octahedra that share corners with six equivalent GaTe6 octahedra, edges with four equivalent GaTe6 octahedra, and edges with eight equivalent CuTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.82 Å) and four longer (2.86 Å) Ga–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Cu1+ and four equivalent Ga3+ atoms to form a mixture of corner and edge-sharing TeGa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Cu1+ and two equivalent Ga3+ atoms to form TeGa2Cu4 octahedra that share corners with six equivalent TeGa2Cu4 octahedra and edges with twelve TeGa4Cu2 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-1224787

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; GaCuTe2; Cu-Ga-Te

OSTI Identifier:: 1654506

DOI:: https://doi.org/10.17188/1654506

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                    The Materials Project. Materials Data on GaCuTe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1654506.

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                    The Materials Project. Materials Data on GaCuTe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1654506

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                    The Materials Project. 2020.  
"Materials Data on GaCuTe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1654506.  https://www.osti.gov/servlets/purl/1654506. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1654506,

  title        = {Materials Data on GaCuTe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuGaTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu1+ is bonded to six Te2- atoms to form CuTe6 octahedra that share corners with six equivalent CuTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with eight equivalent GaTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.82 Å) and four longer (2.86 Å) Cu–Te bond lengths. Ga3+ is bonded to six Te2- atoms to form GaTe6 octahedra that share corners with six equivalent GaTe6 octahedra, edges with four equivalent GaTe6 octahedra, and edges with eight equivalent CuTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.82 Å) and four longer (2.86 Å) Ga–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Cu1+ and four equivalent Ga3+ atoms to form a mixture of corner and edge-sharing TeGa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Cu1+ and two equivalent Ga3+ atoms to form TeGa2Cu4 octahedra that share corners with six equivalent TeGa2Cu4 octahedra and edges with twelve TeGa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1654506},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1654506

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