Materials Data on SrF2 by Materials Project

doi:10.17188/1350664

Title: Materials Data on SrF2 by Materials Project

Abstract

SrF2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr2+ is bonded in a 3-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.40–2.94 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to six equivalent Sr2+ atoms to form distorted FSr6 octahedra that share corners with twelve equivalent FSr6 octahedra, corners with twelve equivalent FSr5 trigonal bipyramids, edges with six equivalent FSr6 octahedra, faces with two equivalent FSr6 octahedra, and faces with six equivalent FSr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the second F1- site, F1- is bonded to five equivalent Sr2+ atoms to form distorted FSr5 trigonal bipyramids that share corners with twelve equivalent FSr6 octahedra, corners with eight equivalent FSr5 trigonal bipyramids, edges with six equivalent FSr5 trigonal bipyramids, and faces with six equivalent FSr6 octahedra. The corner-sharing octahedra tilt angles range from 31–59°.

Publication Date:: 2020-07-16

Other Number(s):: mp-1019258

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; SrF2; F-Sr

OSTI Identifier:: 1350664

DOI:: 10.17188/1350664

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                    The Materials Project. Materials Data on SrF2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1350664.

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                    The Materials Project. Materials Data on SrF2 by Materials Project.  United States.  doi:10.17188/1350664.

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                    The Materials Project. 2020.  
"Materials Data on SrF2 by Materials Project".  United States.  doi:10.17188/1350664.  https://www.osti.gov/servlets/purl/1350664. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1350664,

  title        = {Materials Data on SrF2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrF2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr2+ is bonded in a 3-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.40–2.94 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to six equivalent Sr2+ atoms to form distorted FSr6 octahedra that share corners with twelve equivalent FSr6 octahedra, corners with twelve equivalent FSr5 trigonal bipyramids, edges with six equivalent FSr6 octahedra, faces with two equivalent FSr6 octahedra, and faces with six equivalent FSr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the second F1- site, F1- is bonded to five equivalent Sr2+ atoms to form distorted FSr5 trigonal bipyramids that share corners with twelve equivalent FSr6 octahedra, corners with eight equivalent FSr5 trigonal bipyramids, edges with six equivalent FSr5 trigonal bipyramids, and faces with six equivalent FSr6 octahedra. The corner-sharing octahedra tilt angles range from 31–59°.},

  doi          = {10.17188/1350664},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)