Materials Data on K4(S2O3)5 by Materials Project

doi:10.17188/1312317

Title: Materials Data on K4(S2O3)5 by Materials Project

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Abstract

K4S4O15(S)6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of twenty-four hydrogen sulfide molecules and one K4S4O15 framework. In the K4S4O15 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.27 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.41 Å. There are two inequivalent S+2.60+ sites. In the first S+2.60+ site, S+2.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the second S+2.60+ site, S+2.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+2.60+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-867980

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; K4(S2O3)5; K-O-S

OSTI Identifier:: 1312317

DOI:: https://doi.org/10.17188/1312317

Citation Formats


                    The Materials Project. Materials Data on K4(S2O3)5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1312317.

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                    The Materials Project. Materials Data on K4(S2O3)5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1312317

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                    The Materials Project. 2020.  
"Materials Data on K4(S2O3)5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1312317.  https://www.osti.gov/servlets/purl/1312317. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1312317,

  title        = {Materials Data on K4(S2O3)5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K4S4O15(S)6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of twenty-four hydrogen sulfide molecules and one K4S4O15 framework. In the K4S4O15 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.27 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.41 Å. There are two inequivalent S+2.60+ sites. In the first S+2.60+ site, S+2.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the second S+2.60+ site, S+2.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+2.60+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.60+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+2.60+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two K1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+2.60+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S+2.60+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.60+ atom.},

  doi          = {10.17188/1312317},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1312317

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