Materials Data on BaCa2I6 by Materials Project

doi:10.17188/1289033

Title: Materials Data on BaCa2I6 by Materials Project

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Abstract

BaCa2I6 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.46–3.70 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Ca–I bond distances ranging from 3.13–3.18 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Ca–I bond distances ranging from 3.13–3.17 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two Ca2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2017-05-10

Other Number(s):: mp-753460

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; BaCa2I6; Ba-Ca-I

OSTI Identifier:: 1289033

DOI:: https://doi.org/10.17188/1289033

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                    The Materials Project. Materials Data on BaCa2I6 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1289033.

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                    The Materials Project. Materials Data on BaCa2I6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289033

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                    The Materials Project. 2017.  
"Materials Data on BaCa2I6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289033.  https://www.osti.gov/servlets/purl/1289033. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1289033,

  title        = {Materials Data on BaCa2I6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaCa2I6 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.46–3.70 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Ca–I bond distances ranging from 3.13–3.18 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Ca–I bond distances ranging from 3.13–3.17 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two Ca2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two Ca2+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the sixth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms.},

  doi          = {10.17188/1289033},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1289033

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