Materials Data on Sn3BrF5 by Materials Project

doi:10.17188/1199521

Title: Materials Data on Sn3BrF5 by Materials Project

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Abstract

Sn3BrF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to one Br1- and three F1- atoms. The Sn–Br bond length is 3.31 Å. There are a spread of Sn–F bond distances ranging from 2.19–2.22 Å. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to one Br1- and three F1- atoms. The Sn–Br bond length is 3.33 Å. There are a spread of Sn–F bond distances ranging from 2.20–2.22 Å. In the third Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.20–2.55 Å. Br1- is bonded in a 2-coordinate geometry to two Sn2+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Sn2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn2+ atoms. In the fourth F1- site, F1- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-23452

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; Sn3BrF5; Br-F-Sn

OSTI Identifier:: 1199521

DOI:: https://doi.org/10.17188/1199521

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                    The Materials Project. Materials Data on Sn3BrF5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199521.

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                    The Materials Project. Materials Data on Sn3BrF5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199521

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                    The Materials Project. 2020.  
"Materials Data on Sn3BrF5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199521.  https://www.osti.gov/servlets/purl/1199521. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1199521,

  title        = {Materials Data on Sn3BrF5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sn3BrF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to one Br1- and three F1- atoms. The Sn–Br bond length is 3.31 Å. There are a spread of Sn–F bond distances ranging from 2.19–2.22 Å. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to one Br1- and three F1- atoms. The Sn–Br bond length is 3.33 Å. There are a spread of Sn–F bond distances ranging from 2.20–2.22 Å. In the third Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.20–2.55 Å. Br1- is bonded in a 2-coordinate geometry to two Sn2+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Sn2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn2+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms.},

  doi          = {10.17188/1199521},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1199521

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