Materials Data on K2Ba(SO)12 by Materials Project

doi:10.17188/1264487

Title: Materials Data on K2Ba(SO)12 by Materials Project

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Abstract

K2Ba(SO3)4(S)8 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional and consists of sixteen hydrogen sulfide molecules and one K2Ba(SO3)4 framework. In the K2Ba(SO3)4 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.09 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.10 Å. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.04 Å. There are two inequivalent S+1.67+ sites. In the first S+1.67+ site, S+1.67+ 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+1.67+ site, S+1.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry tomore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-540627

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; Ba-K-O-S; K2Ba(SO)12; crystal structure

OSTI Identifier:: 1264487

DOI:: https://doi.org/10.17188/1264487

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                    Materials Data on K2Ba(SO)12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1264487.

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                    Materials Data on K2Ba(SO)12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1264487

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                    2020.  
"Materials Data on K2Ba(SO)12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1264487.  https://www.osti.gov/servlets/purl/1264487. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1264487,

  title        = {Materials Data on K2Ba(SO)12 by Materials Project},

  
  abstractNote = {K2Ba(SO3)4(S)8 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional and consists of sixteen hydrogen sulfide molecules and one K2Ba(SO3)4 framework. In the K2Ba(SO3)4 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.09 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.10 Å. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.04 Å. There are two inequivalent S+1.67+ sites. In the first S+1.67+ site, S+1.67+ 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+1.67+ site, S+1.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+1.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one S+1.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+1.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S+1.67+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one S+1.67+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one S+1.67+ atom.},

  doi          = {10.17188/1264487},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1264487

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