Materials Data on Ba2CaI6 by Materials Project

doi:10.17188/1288997

Title: Materials Data on Ba2CaI6 by Materials Project

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Abstract

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+ atom to form a mixture of distorted face, edge, and corner-sharing IBa4Ca square pyramids. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ca2+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-753351

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:: 1288997

DOI:: https://doi.org/10.17188/1288997

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                    The Materials Project. Materials Data on Ba2CaI6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288997.

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                    The Materials Project. Materials Data on Ba2CaI6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288997

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                    The Materials Project. 2020.  
"Materials Data on Ba2CaI6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288997.  https://www.osti.gov/servlets/purl/1288997. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1288997,

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

  author       = {The Materials Project},

  abstractNote = {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+ atom to form a mixture of distorted face, edge, and corner-sharing IBa4Ca square pyramids. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ca2+ atoms.},

  doi          = {10.17188/1288997},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1288997

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