Materials Data on Tl2CuI3 by Materials Project

doi:10.17188/1202683

Title: Materials Data on Tl2CuI3 by Materials Project

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Abstract

CuTl2I3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cu1+ is bonded to four I1- atoms to form distorted edge-sharing CuI4 tetrahedra. There are one shorter (2.65 Å) and three longer (2.68 Å) Cu–I bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.49–3.98 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to two equivalent Cu1+ and four equivalent Tl1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Cu1+ and six equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Cu1+ and six equivalent Tl1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-28584

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; Tl2CuI3; Cu-I-Tl

OSTI Identifier:: 1202683

DOI:: https://doi.org/10.17188/1202683

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                    The Materials Project. Materials Data on Tl2CuI3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202683.

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                    The Materials Project. Materials Data on Tl2CuI3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202683

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                    The Materials Project. 2020.  
"Materials Data on Tl2CuI3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202683.  https://www.osti.gov/servlets/purl/1202683. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1202683,

  title        = {Materials Data on Tl2CuI3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuTl2I3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cu1+ is bonded to four I1- atoms to form distorted edge-sharing CuI4 tetrahedra. There are one shorter (2.65 Å) and three longer (2.68 Å) Cu–I bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.49–3.98 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to two equivalent Cu1+ and four equivalent Tl1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Cu1+ and six equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Cu1+ and six equivalent Tl1+ atoms.},

  doi          = {10.17188/1202683},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1202683

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