Materials Data on BaCaI4 by Materials Project

doi:10.17188/1289131

Title: Materials Data on BaCaI4 by Materials Project

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Abstract

BaCaI4 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.57–3.60 Å. Ca2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Ca–I bond distances ranging from 3.40–3.51 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing IBa2Ca2 tetrahedra. In the second I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing IBa2Ca2 tetrahedra. In the third I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing IBa2Ca2 tetrahedra. In the fourth I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing IBa2Ca2 tetrahedra.

Publication Date:: 2020-07-23

Other Number(s):: mp-753775

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:: 1289131

DOI:: https://doi.org/10.17188/1289131

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                    Materials Data on BaCaI4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289131.

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                    Materials Data on BaCaI4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289131

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                    2020.  
"Materials Data on BaCaI4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289131.  https://www.osti.gov/servlets/purl/1289131. Pub date:Thu Jul 23 04:00:00 UTC 2020

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@article{osti_1289131,

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

  
  abstractNote = {BaCaI4 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.57–3.60 Å. Ca2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Ca–I bond distances ranging from 3.40–3.51 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing IBa2Ca2 tetrahedra. In the second I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing IBa2Ca2 tetrahedra. In the third I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing IBa2Ca2 tetrahedra. In the fourth I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing IBa2Ca2 tetrahedra.},

  doi          = {10.17188/1289131},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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