Materials Data on SrCaI4 by Materials Project

doi:10.17188/1308752

Title: Materials Data on SrCaI4 by Materials Project

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Abstract

SrCaI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded to seven I1- atoms to form distorted SrI7 pentagonal bipyramids that share corners with three equivalent CaI5 trigonal bipyramids, edges with three equivalent SrI7 pentagonal bipyramids, and edges with three equivalent CaI5 trigonal bipyramids. There are a spread of Sr–I bond distances ranging from 3.22–3.52 Å. Ca2+ is bonded to five I1- atoms to form distorted CaI5 trigonal bipyramids that share corners with three equivalent SrI7 pentagonal bipyramids, corners with two equivalent CaI5 trigonal bipyramids, and edges with three equivalent SrI7 pentagonal bipyramids. There are a spread of Ca–I bond distances ranging from 2.99–3.24 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bonded to two equivalent Sr2+ and two equivalent Ca2+ atoms to form distorted edge-sharing ISr2Ca2 trigonal pyramids. In the fourth I1- site, I1- is bonded in a water-like geometry to one Sr2+ and one Ca2+more » atom.« less

Publication Date:: 2020-05-01

Other Number(s):: mp-850529

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; crystal structure; SrCaI4

OSTI Identifier:: 1308752

DOI:: https://doi.org/10.17188/1308752

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                    Materials Data on SrCaI4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1308752.

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                    Materials Data on SrCaI4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1308752

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                    2020.  
"Materials Data on SrCaI4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1308752.  https://www.osti.gov/servlets/purl/1308752. Pub date:Fri May 01 20:00:00 EDT 2020

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@article{osti_1308752,

  title        = {Materials Data on SrCaI4 by Materials Project},

  
  abstractNote = {SrCaI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded to seven I1- atoms to form distorted SrI7 pentagonal bipyramids that share corners with three equivalent CaI5 trigonal bipyramids, edges with three equivalent SrI7 pentagonal bipyramids, and edges with three equivalent CaI5 trigonal bipyramids. There are a spread of Sr–I bond distances ranging from 3.22–3.52 Å. Ca2+ is bonded to five I1- atoms to form distorted CaI5 trigonal bipyramids that share corners with three equivalent SrI7 pentagonal bipyramids, corners with two equivalent CaI5 trigonal bipyramids, and edges with three equivalent SrI7 pentagonal bipyramids. There are a spread of Ca–I bond distances ranging from 2.99–3.24 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bonded to two equivalent Sr2+ and two equivalent Ca2+ atoms to form distorted edge-sharing ISr2Ca2 trigonal pyramids. In the fourth I1- site, I1- is bonded in a water-like geometry to one Sr2+ and one Ca2+ atom.},

  doi          = {10.17188/1308752},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1308752

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Materials Data on SrCaI4 by Materials Project

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SrCaI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.34–4.01 Å. Ca2+ is bonded to six I1- atoms to form a mixture of distorted corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ca–I bond distances ranging from 3.10–3.26 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ca2+ atoms. Inmore »« less
Materials Data on SrCaI4 by Materials Project

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SrCaI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded to seven I1- atoms to form distorted SrI7 pentagonal bipyramids that share corners with four equivalent SrI7 pentagonal bipyramids, an edgeedge with one SrI7 pentagonal bipyramid, and edges with four equivalent CaI5 trigonal bipyramids. There are a spread of Sr–I bond distances ranging from 3.41–3.50 Å. Ca2+ is bonded to five I1- atoms to form CaI5 trigonal bipyramids that share edges with four equivalent SrI7 pentagonal bipyramids and an edgeedge with one CaI5 trigonal bipyramid. There are a spread of Ca–I bond distances ranging frommore »« less
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Materials Data on SrCaI4 by Materials Project

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SrCaI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form distorted SrI6 pentagonal pyramids that share corners with two equivalent SrI6 pentagonal pyramids, an edgeedge with one SrI6 pentagonal pyramid, and edges with four equivalent CaI6 pentagonal pyramids. There are a spread of Sr–I bond distances ranging from 3.28–3.36 Å. Ca2+ is bonded to six I1- atoms to form distorted CaI6 pentagonal pyramids that share corners with two equivalent CaI6 pentagonal pyramids, an edgeedge with one CaI6 pentagonal pyramid, and edges with four equivalent SrI6 pentagonal pyramids. There aremore »« less

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