Materials Data on SrCaI4 by Materials Project

doi:10.17188/1290283

Title: Materials Data on SrCaI4 by Materials Project

Abstract

SrCaI4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with four equivalent SrI6 octahedra, corners with six equivalent CaI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Sr–I bond distances ranging from 3.30–3.36 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with six equivalent SrI6 octahedra, an edgeedge with one SrI6 octahedra, and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ca–I bond distances ranging from 3.14–3.16 Å. There are four 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 in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms. In the fourth I1- site, I1-more »« less

Publication Date:: 2020-05-01

Other Number(s):: mp-755980

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; SrCaI4; Ca-I-Sr

OSTI Identifier:: 1290283

DOI:: 10.17188/1290283

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                    The Materials Project. Materials Data on SrCaI4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290283.

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                    The Materials Project. Materials Data on SrCaI4 by Materials Project.  United States.  doi:10.17188/1290283.

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                    The Materials Project. 2020.  
"Materials Data on SrCaI4 by Materials Project".  United States.  doi:10.17188/1290283.  https://www.osti.gov/servlets/purl/1290283. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1290283,

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

  author       = {The Materials Project},

  abstractNote = {SrCaI4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with four equivalent SrI6 octahedra, corners with six equivalent CaI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Sr–I bond distances ranging from 3.30–3.36 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with six equivalent SrI6 octahedra, an edgeedge with one SrI6 octahedra, and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ca–I bond distances ranging from 3.14–3.16 Å. There are four 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 in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom.},

  doi          = {10.17188/1290283},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)