Materials Data on C2SeS2O7F6 by Materials Project

doi:10.17188/1270061

Title: Materials Data on C2SeS2O7F6 by Materials Project

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Abstract

(CF3)2SeS2O7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight fluoroform molecules and four SeS2O7 clusters. In each SeS2O7 cluster, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.60–1.99 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.44 Å) and one longer (1.57 Å) S–O bond length. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Se4+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Se4+ and one S4+ atom. In themore »« less

Authors:: The Materials Project

Publication Date:: Thu May 11 00:00:00 EDT 2017

Other Number(s):: mp-557877

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; C2SeS2O7F6; C-F-O-S-Se

OSTI Identifier:: 1270061

DOI:: https://doi.org/10.17188/1270061

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                    The Materials Project. Materials Data on C2SeS2O7F6 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1270061.

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                    The Materials Project. Materials Data on C2SeS2O7F6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270061

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                    The Materials Project. 2017.  
"Materials Data on C2SeS2O7F6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270061.  https://www.osti.gov/servlets/purl/1270061. Pub date:Thu May 11 00:00:00 EDT 2017

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@article{osti_1270061,

  title        = {Materials Data on C2SeS2O7F6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(CF3)2SeS2O7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight fluoroform molecules and four SeS2O7 clusters. In each SeS2O7 cluster, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.60–1.99 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.44 Å) and one longer (1.57 Å) S–O bond length. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Se4+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Se4+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom.},

  doi          = {10.17188/1270061},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu May 11 00:00:00 EDT 2017},

  month        = {Thu May 11 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1270061

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