Materials Data on InCuTe2 by Materials Project

doi:10.17188/1738611

Title: Materials Data on InCuTe2 by Materials Project

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Abstract

CuInTe2 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 InTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.94 Å) and four longer (2.97 Å) Cu–Te bond lengths. In3+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with six equivalent InTe6 octahedra, edges with four equivalent InTe6 octahedra, and edges with eight equivalent CuTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.94 Å) and four longer (2.97 Å) In–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Cu1+ and four equivalent In3+ atoms to form a mixture of edge and corner-sharing TeIn4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Cu1+ and two equivalent In3+ atoms to form TeIn2Cu4 octahedra that share corners with six equivalent TeIn2Cu4 octahedra and edges with twelve TeIn4Cu2 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1223863

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; InCuTe2; Cu-In-Te

OSTI Identifier:: 1738611

DOI:: https://doi.org/10.17188/1738611

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                    The Materials Project. Materials Data on InCuTe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738611.

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                    The Materials Project. Materials Data on InCuTe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738611

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                    The Materials Project. 2020.  
"Materials Data on InCuTe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738611.  https://www.osti.gov/servlets/purl/1738611. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1738611,

  title        = {Materials Data on InCuTe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuInTe2 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 InTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.94 Å) and four longer (2.97 Å) Cu–Te bond lengths. In3+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with six equivalent InTe6 octahedra, edges with four equivalent InTe6 octahedra, and edges with eight equivalent CuTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.94 Å) and four longer (2.97 Å) In–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Cu1+ and four equivalent In3+ atoms to form a mixture of edge and corner-sharing TeIn4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Cu1+ and two equivalent In3+ atoms to form TeIn2Cu4 octahedra that share corners with six equivalent TeIn2Cu4 octahedra and edges with twelve TeIn4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1738611},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1738611

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