Materials Data on SrNiF6 by Materials Project

doi:10.17188/1268950

Title: Materials Data on SrNiF6 by Materials Project

Abstract

SrNiF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent F1- atoms to form SrF12 cuboctahedra that share corners with six equivalent NiF6 octahedra, edges with six equivalent SrF12 cuboctahedra, and faces with two equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are six shorter (2.68 Å) and six longer (2.75 Å) Sr–F bond lengths. Ni4+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent SrF12 cuboctahedra and faces with two equivalent SrF12 cuboctahedra. All Ni–F bond lengths are 1.80 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one Ni4+ atom.

Publication Date:: 2020-07-15

Other Number(s):: mp-555718

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; SrNiF6; F-Ni-Sr

OSTI Identifier:: 1268950

DOI:: 10.17188/1268950

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                    The Materials Project. Materials Data on SrNiF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268950.

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                    The Materials Project. Materials Data on SrNiF6 by Materials Project.  United States.  doi:10.17188/1268950.

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                    The Materials Project. 2020.  
"Materials Data on SrNiF6 by Materials Project".  United States.  doi:10.17188/1268950.  https://www.osti.gov/servlets/purl/1268950. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1268950,

  title        = {Materials Data on SrNiF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrNiF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent F1- atoms to form SrF12 cuboctahedra that share corners with six equivalent NiF6 octahedra, edges with six equivalent SrF12 cuboctahedra, and faces with two equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are six shorter (2.68 Å) and six longer (2.75 Å) Sr–F bond lengths. Ni4+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent SrF12 cuboctahedra and faces with two equivalent SrF12 cuboctahedra. All Ni–F bond lengths are 1.80 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one Ni4+ atom.},

  doi          = {10.17188/1268950},

  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)