Materials Data on In2CuTe3I by Materials Project

doi:10.17188/1729465

Title: Materials Data on In2CuTe3I by Materials Project

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Abstract

CuIn2Te3I crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cu1+ is bonded to three Te2- and one I1- atom to form CuTe3I tetrahedra that share corners with eight InTe3I tetrahedra. There are one shorter (2.57 Å) and two longer (2.58 Å) Cu–Te bond lengths. The Cu–I bond length is 2.81 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to three Te2- and one I1- atom to form InTe3I tetrahedra that share corners with four equivalent CuTe3I tetrahedra and corners with four equivalent InTe3I tetrahedra. There are a spread of In–Te bond distances ranging from 2.80–2.82 Å. The In–I bond length is 3.00 Å. In the second In3+ site, In3+ is bonded to three Te2- and one I1- atom to form InTe3I tetrahedra that share corners with four equivalent CuTe3I tetrahedra and corners with four equivalent InTe3I tetrahedra. There are two shorter (2.81 Å) and one longer (2.82 Å) In–Te bond lengths. The In–I bond length is 3.00 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the second Te2- site,more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-13

Other Number(s):: mp-1224032

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; In2CuTe3I; Cu-I-In-Te

OSTI Identifier:: 1729465

DOI:: https://doi.org/10.17188/1729465

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                    The Materials Project. Materials Data on In2CuTe3I by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1729465.

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                    The Materials Project. Materials Data on In2CuTe3I by Materials Project.  United States.  doi:https://doi.org/10.17188/1729465

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                    The Materials Project. 2019.  
"Materials Data on In2CuTe3I by Materials Project".  United States.  doi:https://doi.org/10.17188/1729465.  https://www.osti.gov/servlets/purl/1729465. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1729465,

  title        = {Materials Data on In2CuTe3I by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuIn2Te3I crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cu1+ is bonded to three Te2- and one I1- atom to form CuTe3I tetrahedra that share corners with eight InTe3I tetrahedra. There are one shorter (2.57 Å) and two longer (2.58 Å) Cu–Te bond lengths. The Cu–I bond length is 2.81 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to three Te2- and one I1- atom to form InTe3I tetrahedra that share corners with four equivalent CuTe3I tetrahedra and corners with four equivalent InTe3I tetrahedra. There are a spread of In–Te bond distances ranging from 2.80–2.82 Å. The In–I bond length is 3.00 Å. In the second In3+ site, In3+ is bonded to three Te2- and one I1- atom to form InTe3I tetrahedra that share corners with four equivalent CuTe3I tetrahedra and corners with four equivalent InTe3I tetrahedra. There are two shorter (2.81 Å) and one longer (2.82 Å) In–Te bond lengths. The In–I bond length is 3.00 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. I1- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms.},

  doi          = {10.17188/1729465},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1729465

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