Materials Data on Ba6CaI14 by Materials Project

doi:10.17188/1296838

Title: Materials Data on Ba6CaI14 by Materials Project

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Abstract

Ba6CaI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.29–4.22 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 3.45–4.04 Å. Ca2+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (3.08 Å) and four longer (3.18 Å) Ca–I bond lengths. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to four Ba2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Ba2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded in a distorted L-shaped geometry to four equivalent Ba2+ atoms. In the fifth I1- site, I1- is bonded in a water-like geometry to two equivalent Ba2+ atoms.

Authors:: The Materials Project

Publication Date:: Fri May 29 00:00:00 EDT 2020

Other Number(s):: mp-766330

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; Ba6CaI14; Ba-Ca-I

OSTI Identifier:: 1296838

DOI:: https://doi.org/10.17188/1296838

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                    The Materials Project. Materials Data on Ba6CaI14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1296838.

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                    The Materials Project. Materials Data on Ba6CaI14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1296838

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                    The Materials Project. 2020.  
"Materials Data on Ba6CaI14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1296838.  https://www.osti.gov/servlets/purl/1296838. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1296838,

  title        = {Materials Data on Ba6CaI14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba6CaI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.29–4.22 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 3.45–4.04 Å. Ca2+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (3.08 Å) and four longer (3.18 Å) Ca–I bond lengths. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to four Ba2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Ba2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded in a distorted L-shaped geometry to four equivalent Ba2+ atoms. In the fifth I1- site, I1- is bonded in a water-like geometry to two equivalent Ba2+ atoms.},

  doi          = {10.17188/1296838},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 29 00:00:00 EDT 2020},

  month        = {Fri May 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1296838

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