Materials Data on Sr3CaI8 by Materials Project

doi:10.17188/1289489

Title: Materials Data on Sr3CaI8 by Materials Project

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Abstract

Sr3CaI8 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.46–3.50 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.47–3.49 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.43–3.52 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 3.34–3.45 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the second I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the third I1- site, I1- is bonded to three Sr2+more »« less

Publication Date:: 2020-07-15

Other Number(s):: mp-754610

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-Sr; Sr3CaI8; crystal structure

OSTI Identifier:: 1289489

DOI:: https://doi.org/10.17188/1289489

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                    Materials Data on Sr3CaI8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289489.

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                    Materials Data on Sr3CaI8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289489

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                    2020.  
"Materials Data on Sr3CaI8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289489.  https://www.osti.gov/servlets/purl/1289489. Pub date:Wed Jul 15 04:00:00 UTC 2020

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@article{osti_1289489,

  title        = {Materials Data on Sr3CaI8 by Materials Project},

  
  abstractNote = {Sr3CaI8 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.46–3.50 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.47–3.49 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.43–3.52 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 3.34–3.45 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the second I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the third I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the fourth I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the fifth I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the sixth I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the seventh I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the eighth I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra.},

  doi          = {10.17188/1289489},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1289489

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