Materials Data on SrC4S4N2(O2F3)4 by Materials Project

doi:10.17188/1268738

Title: Materials Data on SrC4S4N2(O2F3)4 by Materials Project

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Abstract

SrC2N2S4(O4F3)2(CF3)2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of four fluoroform molecules and one SrC2N2S4(O4F3)2 sheet oriented in the (1, 0, 0) direction. In the SrC2N2S4(O4F3)2 sheet, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.71 Å. C4+ is bonded in a trigonal non-coplanar geometry to one S and three F1- atoms. The C–S bond length is 1.88 Å. All C–F bond lengths are 1.35 Å. N5+ is bonded in a bent 120 degrees geometry to two S atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. There are two inequivalent S sites. In the first S site, S is bonded in a 4-coordinate geometry to one C4+, one N5+, and two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S site, S is bonded in a 4-coordinate geometry to one N5+ and two O2- atoms. Both S–O bond lengths are 1.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S atom.more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-555299

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; SrC4S4N2(O2F3)4; C-F-N-O-S-Sr

OSTI Identifier:: 1268738

DOI:: https://doi.org/10.17188/1268738

Citation Formats


                    The Materials Project. Materials Data on SrC4S4N2(O2F3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268738.

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                    The Materials Project. Materials Data on SrC4S4N2(O2F3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268738

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                    The Materials Project. 2020.  
"Materials Data on SrC4S4N2(O2F3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268738.  https://www.osti.gov/servlets/purl/1268738. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1268738,

  title        = {Materials Data on SrC4S4N2(O2F3)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrC2N2S4(O4F3)2(CF3)2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of four fluoroform molecules and one SrC2N2S4(O4F3)2 sheet oriented in the (1, 0, 0) direction. In the SrC2N2S4(O4F3)2 sheet, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.71 Å. C4+ is bonded in a trigonal non-coplanar geometry to one S and three F1- atoms. The C–S bond length is 1.88 Å. All C–F bond lengths are 1.35 Å. N5+ is bonded in a bent 120 degrees geometry to two S atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. There are two inequivalent S sites. In the first S site, S is bonded in a 4-coordinate geometry to one C4+, one N5+, and two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S site, S is bonded in a 4-coordinate geometry to one N5+ and two O2- atoms. Both S–O bond lengths are 1.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one S atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.},

  doi          = {10.17188/1268738},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1268738

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