Materials Data on BaCaI4 by Materials Project

doi:10.17188/1296853

Title: Materials Data on BaCaI4 by Materials Project

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Abstract

BaCaI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.37–3.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.52–4.22 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Ca–I bond distances ranging from 3.06–3.29 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Ca–I bond distances ranging from 3.08–3.38 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Ca2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinatemore »« less

Publication Date:: 2020-05-29

Other Number(s):: mp-766359

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; Ba-Ca-I; BaCaI4; crystal structure

OSTI Identifier:: 1296853

DOI:: https://doi.org/10.17188/1296853

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                    Materials Data on BaCaI4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1296853.

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                    Materials Data on BaCaI4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1296853

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                    2020.  
"Materials Data on BaCaI4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1296853.  https://www.osti.gov/servlets/purl/1296853. Pub date:Fri May 29 04:00:00 UTC 2020

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@article{osti_1296853,

  title        = {Materials Data on BaCaI4 by Materials Project},

  
  abstractNote = {BaCaI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.37–3.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.52–4.22 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Ca–I bond distances ranging from 3.06–3.29 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Ca–I bond distances ranging from 3.08–3.38 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Ca2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two Ca2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Ca2+ atoms. In the fourth I1- site, I1- is bonded to two Ba2+ and two equivalent Ca2+ atoms to form distorted edge-sharing IBa2Ca2 tetrahedra. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Ca2+ atom. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one Ca2+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Ca2+ atom. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Ca2+ atom.},

  doi          = {10.17188/1296853},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1296853

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