Materials Data on CaTlI3 by Materials Project

doi:10.17188/1675385

Title: Materials Data on CaTlI3 by Materials Project

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Abstract

TlCaI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ca–I bond lengths are 3.17 Å. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.52–3.99 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and three equivalent Tl1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Tl1+ atoms.

Publication Date:: 2020-05-04

Other Number(s):: mp-1206188

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ca-I-Tl; CaTlI3; crystal structure

OSTI Identifier:: 1675385

DOI:: https://doi.org/10.17188/1675385

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                    Materials Data on CaTlI3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1675385.

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                    Materials Data on CaTlI3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1675385

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                    2020.  
"Materials Data on CaTlI3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1675385.  https://www.osti.gov/servlets/purl/1675385. Pub date:Mon May 04 04:00:00 UTC 2020

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@article{osti_1675385,

  title        = {Materials Data on CaTlI3 by Materials Project},

  
  abstractNote = {TlCaI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ca–I bond lengths are 3.17 Å. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.52–3.99 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and three equivalent Tl1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Tl1+ atoms.},

  doi          = {10.17188/1675385},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1675385

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