Materials Data on Ba2CaI6 by Materials Project

doi:10.17188/1290610

Title: Materials Data on Ba2CaI6 by Materials Project

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Abstract

Ba2CaI6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 3.48–3.93 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 3.47–3.91 Å. Ca2+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Ca–I bond distances ranging from 3.11–3.16 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Ca2+ atom. 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 in a 4-coordinate geometry to three Ba2+ and one Ca2+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Ca2+ atom. Inmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-756725

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:: 1290610

DOI:: https://doi.org/10.17188/1290610

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                    The Materials Project. Materials Data on Ba2CaI6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290610.

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                    The Materials Project. Materials Data on Ba2CaI6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290610

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                    The Materials Project. 2020.  
"Materials Data on Ba2CaI6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290610.  https://www.osti.gov/servlets/purl/1290610. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1290610,

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

  author       = {The Materials Project},

  abstractNote = {Ba2CaI6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 3.48–3.93 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 3.47–3.91 Å. Ca2+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Ca–I bond distances ranging from 3.11–3.16 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Ca2+ atom. 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 in a 4-coordinate geometry to three Ba2+ and one Ca2+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Ca2+ atom. In the sixth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Ca2+ atom.},

  doi          = {10.17188/1290610},

  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/10.17188/1290610

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Materials Data on Ba2CaI6 by Materials Project

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Ba2CaI6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.43–4.04 Å. Ca2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ca–I bond distances ranging from 3.28–3.41 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded to four equivalent Ba2+ and one Ca2+more »« less
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