Materials Data on BaSr2I6 by Materials Project

doi:10.17188/1748011

Title: Materials Data on BaSr2I6 by Materials Project

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Abstract

BaSr2I6 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.58 Å) and four longer (3.61 Å) Ba–I bond lengths. Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.44–3.60 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing ISr4 tetrahedra. In the second I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of corner and edge-sharing IBa2Sr2 tetrahedra.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1178512

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; BaSr2I6; Ba-I-Sr

OSTI Identifier:: 1748011

DOI:: https://doi.org/10.17188/1748011

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                    The Materials Project. Materials Data on BaSr2I6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748011.

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                    The Materials Project. Materials Data on BaSr2I6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748011

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                    The Materials Project. 2020.  
"Materials Data on BaSr2I6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748011.  https://www.osti.gov/servlets/purl/1748011. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1748011,

  title        = {Materials Data on BaSr2I6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaSr2I6 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.58 Å) and four longer (3.61 Å) Ba–I bond lengths. Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.44–3.60 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing ISr4 tetrahedra. In the second I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of corner and edge-sharing IBa2Sr2 tetrahedra.},

  doi          = {10.17188/1748011},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1748011

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