Materials Data on SrC4(O2F3)2 by Materials Project

doi:10.17188/1681370

Title: Materials Data on SrC4(O2F3)2 by Materials Project

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Abstract

SrC3O4F3CF3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of eighteen fluoroform molecules and one SrC3O4F3 framework. In the SrC3O4F3 framework, Sr2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.49–2.73 Å. The Sr–F bond length is 2.89 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.34–1.39 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C3+ atom. Inmore »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-1194723

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-F-O-Sr; SrC4(O2F3)2; crystal structure

OSTI Identifier:: 1681370

DOI:: https://doi.org/10.17188/1681370

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                    Materials Data on SrC4(O2F3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1681370.

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                    Materials Data on SrC4(O2F3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1681370

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                    2020.  
"Materials Data on SrC4(O2F3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1681370.  https://www.osti.gov/servlets/purl/1681370. Pub date:Thu Apr 30 04:00:00 UTC 2020

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@article{osti_1681370,

  title        = {Materials Data on SrC4(O2F3)2 by Materials Project},

  
  abstractNote = {SrC3O4F3CF3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of eighteen fluoroform molecules and one SrC3O4F3 framework. In the SrC3O4F3 framework, Sr2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.49–2.73 Å. The Sr–F bond length is 2.89 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.34–1.39 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one C3+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sr2+ and one C3+ atom.},

  doi          = {10.17188/1681370},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1681370

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