Materials Data on Sr2CaI6 by Materials Project

doi:10.17188/1298457

Title: Materials Data on Sr2CaI6 by Materials Project

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Abstract

Sr2CaI6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.39–3.57 Å. Ca2+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Ca–I bond lengths are 3.11 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded to four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing ISr4 tetrahedra.

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-768570

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; Sr2CaI6; Ca-I-Sr

OSTI Identifier:: 1298457

DOI:: https://doi.org/10.17188/1298457

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                    The Materials Project. Materials Data on Sr2CaI6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1298457.

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                    The Materials Project. Materials Data on Sr2CaI6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1298457

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                    The Materials Project. 2020.  
"Materials Data on Sr2CaI6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1298457.  https://www.osti.gov/servlets/purl/1298457. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1298457,

  title        = {Materials Data on Sr2CaI6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr2CaI6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.39–3.57 Å. Ca2+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Ca–I bond lengths are 3.11 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded to four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing ISr4 tetrahedra.},

  doi          = {10.17188/1298457},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1298457

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