Materials Data on Sn2IF3 by Materials Project

doi:10.17188/1268613

Title: Materials Data on Sn2IF3 by Materials Project

Abstract

Sn2IF3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sn2+ is bonded in a 4-coordinate geometry to two equivalent I1- and four F1- atoms. Both Sn–I bond lengths are 3.57 Å. There are a spread of Sn–F bond distances ranging from 2.17–2.39 Å. I1- is bonded in a 11-coordinate geometry to four equivalent Sn2+ and seven F1- atoms. There are a spread of I–F bond distances ranging from 3.62–3.91 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Sn2+ and two equivalent I1- atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Sn2+ and three equivalent I1- atoms.

Publication Date:: 2020-07-15

Other Number(s):: mp-555077

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; Sn2IF3; F-I-Sn

OSTI Identifier:: 1268613

DOI:: 10.17188/1268613

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                    The Materials Project. Materials Data on Sn2IF3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268613.

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                    The Materials Project. Materials Data on Sn2IF3 by Materials Project.  United States.  doi:10.17188/1268613.

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                    The Materials Project. 2020.  
"Materials Data on Sn2IF3 by Materials Project".  United States.  doi:10.17188/1268613.  https://www.osti.gov/servlets/purl/1268613. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1268613,

  title        = {Materials Data on Sn2IF3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sn2IF3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sn2+ is bonded in a 4-coordinate geometry to two equivalent I1- and four F1- atoms. Both Sn–I bond lengths are 3.57 Å. There are a spread of Sn–F bond distances ranging from 2.17–2.39 Å. I1- is bonded in a 11-coordinate geometry to four equivalent Sn2+ and seven F1- atoms. There are a spread of I–F bond distances ranging from 3.62–3.91 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Sn2+ and two equivalent I1- atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Sn2+ and three equivalent I1- atoms.},

  doi          = {10.17188/1268613},

  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)