Materials Data on SrCaI4 by Materials Project

doi:10.17188/1289535

Title: Materials Data on SrCaI4 by Materials Project

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Abstract

SrCaI4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. 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 CaI6 octahedra, edges with two equivalent SrI6 octahedra, and edges with three CaI6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Sr–I bond distances ranging from 3.14–3.44 Å. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with four CaI6 octahedra, edges with two equivalent CaI6 octahedra, and edges with three SrI6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Sr–I bond distances ranging from 3.14–3.45 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four SrI6 octahedra, edges with two equivalent CaI6 octahedra, and edges with three SrI6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Ca–I bond distances ranging from 2.99–3.29 Å. In the second Ca2+ site, Ca2+ is bonded to six I1-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-754730

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; SrCaI4; Ca-I-Sr

OSTI Identifier:: 1289535

DOI:: https://doi.org/10.17188/1289535

Citation Formats


                    The Materials Project. Materials Data on SrCaI4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289535.

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                    The Materials Project. Materials Data on SrCaI4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289535

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                    The Materials Project. 2020.  
"Materials Data on SrCaI4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289535.  https://www.osti.gov/servlets/purl/1289535. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1289535,

  title        = {Materials Data on SrCaI4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrCaI4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. 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 CaI6 octahedra, edges with two equivalent SrI6 octahedra, and edges with three CaI6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Sr–I bond distances ranging from 3.14–3.44 Å. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with four CaI6 octahedra, edges with two equivalent CaI6 octahedra, and edges with three SrI6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Sr–I bond distances ranging from 3.14–3.45 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four SrI6 octahedra, edges with two equivalent CaI6 octahedra, and edges with three SrI6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Ca–I bond distances ranging from 2.99–3.29 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four SrI6 octahedra, edges with two equivalent SrI6 octahedra, and edges with three CaI6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Ca–I bond distances ranging from 2.99–3.29 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to one Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a linear geometry to one Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded in a distorted see-saw-like geometry to one Sr2+ and three Ca2+ atoms. In the fifth I1- site, I1- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Ca2+ atoms.},

  doi          = {10.17188/1289535},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1289535

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Materials Data on SrCaI4 by Materials Project

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SrCaI4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with six equivalent CaI6 octahedra, an edgeedge with one CaI6 octahedra, and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Sr–I bond distances ranging from 3.28–3.32 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four equivalent CaI6 octahedra, corners with six equivalent SrI6 octahedra, and an edgeedge with onemore »« less
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