Materials Data on BaSr2I6 by Materials Project

doi:10.17188/1288592

Title: Materials Data on BaSr2I6 by Materials Project

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Abstract

BaSr2I6 is zeta iron carbide-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with six equivalent SrI6 octahedra and edges with three equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (3.46 Å) and three longer (3.47 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded to six equivalent I1- atoms to form BaI6 octahedra that share corners with six equivalent SrI6 octahedra and edges with three equivalent SrI6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Ba–I bond lengths are 3.47 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with six equivalent SrI6 octahedra, and an edgeedge with one BaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are two shorter (3.33 Å) and four longer (3.35 Å) Sr–I bond lengths. In the second Sr2+ site, Sr2+ is bonded to six I1- atomsmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-752439

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:: 1288592

DOI:: https://doi.org/10.17188/1288592

Citation Formats


                    The Materials Project. Materials Data on BaSr2I6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288592.

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                    The Materials Project. Materials Data on BaSr2I6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288592

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                    The Materials Project. 2020.  
"Materials Data on BaSr2I6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288592.  https://www.osti.gov/servlets/purl/1288592. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1288592,

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

  author       = {The Materials Project},

  abstractNote = {BaSr2I6 is zeta iron carbide-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with six equivalent SrI6 octahedra and edges with three equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (3.46 Å) and three longer (3.47 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded to six equivalent I1- atoms to form BaI6 octahedra that share corners with six equivalent SrI6 octahedra and edges with three equivalent SrI6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Ba–I bond lengths are 3.47 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with six equivalent SrI6 octahedra, and an edgeedge with one BaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are two shorter (3.33 Å) and four longer (3.35 Å) Sr–I bond lengths. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with two equivalent BaI6 octahedra, corners with six equivalent SrI6 octahedra, and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Sr–I bond distances ranging from 3.32–3.34 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms.},

  doi          = {10.17188/1288592},

  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/10.17188/1288592

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