Materials Data on Ba2CaI6 by Materials Project

doi:10.17188/1296827

Title: Materials Data on Ba2CaI6 by Materials Project

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Abstract

Ba2CaI6 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 to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with four equivalent CaI6 octahedra, an edgeedge with one CaI6 octahedra, and edges with two equivalent BaI7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Ba–I bond distances ranging from 3.42–3.75 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.37–4.13 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four equivalent BaI7 pentagonal bipyramids, an edgeedge with one CaI6 octahedra, and an edgeedge with one BaI7 pentagonal bipyramid. There are a spread of Ca–I bond distances ranging from 3.07–3.31 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded to three Ba2+ and one Ca2+ atom to form a mixture ofmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-766301

DOE Contract Number:: AC02-05CH11231; EDCBEE

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

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

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Ba2CaI6; Ba-Ca-I

OSTI Identifier:: 1296827

DOI:: https://doi.org/10.17188/1296827

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                    The Materials Project. Materials Data on Ba2CaI6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1296827.

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                    The Materials Project. Materials Data on Ba2CaI6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1296827

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                    The Materials Project. 2020.  
"Materials Data on Ba2CaI6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1296827.  https://www.osti.gov/servlets/purl/1296827. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1296827,

  title        = {Materials Data on Ba2CaI6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2CaI6 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 to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with four equivalent CaI6 octahedra, an edgeedge with one CaI6 octahedra, and edges with two equivalent BaI7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Ba–I bond distances ranging from 3.42–3.75 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.37–4.13 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four equivalent BaI7 pentagonal bipyramids, an edgeedge with one CaI6 octahedra, and an edgeedge with one BaI7 pentagonal bipyramid. There are a spread of Ca–I bond distances ranging from 3.07–3.31 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded to three Ba2+ and one Ca2+ atom to form a mixture of distorted edge and corner-sharing IBa3Ca tetrahedra. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded to three Ba2+ and one Ca2+ atom to form a mixture of distorted edge and corner-sharing IBa3Ca tetrahedra. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one Ca2+ atom. In the sixth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms.},

  doi          = {10.17188/1296827},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1296827

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Materials Data on Ba2CaI6 by Materials Project

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Ba2CaI6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with four equivalent CaI6 octahedra, an edgeedge with one BaI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are two shorter (3.47 Å) and four longer (3.48 Å) Ba–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent BaI6 octahedra and edges with two equivalentmore »« less
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Ba2CaI6 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 to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share a cornercorner with one CaI6 octahedra, corners with three BaI7 pentagonal bipyramids, edges with two equivalent CaI6 octahedra, and edges with five BaI7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ba–I bond distances ranging from 3.48–3.75 Å. In the second Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramidsmore »« less
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