Materials Data on Sr2CaI6 by Materials Project

doi:10.17188/1300729

Title: Materials Data on Sr2CaI6 by Materials Project

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Abstract

Sr2CaI6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.38–3.92 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.39–3.73 Å. Ca2+ is bonded to six I1- atoms to form edge-sharing CaI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.04–3.19 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form distorted ISr3Ca trigonal pyramids that share corners with four ISr3Ca trigonal pyramids and edges with two equivalent ISr4 trigonal pyramids. In the third I1- site, I1- is bonded to four Sr2+ atoms to form a mixture of distorted edge and corner-sharing ISr4 trigonal pyramids. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-771643

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:: 1300729

DOI:: https://doi.org/10.17188/1300729

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                    The Materials Project. Materials Data on Sr2CaI6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1300729.

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                    The Materials Project. Materials Data on Sr2CaI6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1300729

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                    The Materials Project. 2020.  
"Materials Data on Sr2CaI6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1300729.  https://www.osti.gov/servlets/purl/1300729. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1300729,

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

  author       = {The Materials Project},

  abstractNote = {Sr2CaI6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.38–3.92 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.39–3.73 Å. Ca2+ is bonded to six I1- atoms to form edge-sharing CaI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.04–3.19 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form distorted ISr3Ca trigonal pyramids that share corners with four ISr3Ca trigonal pyramids and edges with two equivalent ISr4 trigonal pyramids. In the third I1- site, I1- is bonded to four Sr2+ atoms to form a mixture of distorted edge and corner-sharing ISr4 trigonal pyramids. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Ca2+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one Ca2+ atom. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to three Sr2+ and one Ca2+ atom.},

  doi          = {10.17188/1300729},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1300729

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Materials Data on Sr2CaI6 by Materials Project

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Sr2CaI6 is zeta iron carbide-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent I1- atoms to form SrI6 octahedra that share corners with six equivalent CaI6 octahedra and edges with three equivalent SrI6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Sr–I bond lengths are 3.30 Å. Ca2+ is bonded to six equivalent I1- atoms to form CaI6 octahedra that share corners with twelve equivalent SrI6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ca–I bond lengths are 3.20 Å. I1- is bonded in a distorted T-shapedmore »« less
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