Materials Data on CaS2(ClO3)2 by Materials Project

doi:10.17188/1269132

Title: Materials Data on CaS2(ClO3)2 by Materials Project

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Abstract

CaS2(O3Cl)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SClO3 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.40 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There is two shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. The S–Cl bond length is 2.05 Å. In the second S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–37°. All S–O bond lengths are 1.46 Å. The S–Cl bond length is 2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-556040

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; CaS2(ClO3)2; Ca-Cl-O-S

OSTI Identifier:: 1269132

DOI:: https://doi.org/10.17188/1269132

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                    The Materials Project. Materials Data on CaS2(ClO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269132.

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                    The Materials Project. Materials Data on CaS2(ClO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269132

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                    The Materials Project. 2020.  
"Materials Data on CaS2(ClO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269132.  https://www.osti.gov/servlets/purl/1269132. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1269132,

  title        = {Materials Data on CaS2(ClO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaS2(O3Cl)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SClO3 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.40 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There is two shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. The S–Cl bond length is 2.05 Å. In the second S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–37°. All S–O bond lengths are 1.46 Å. The S–Cl bond length is 2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Ca2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one S6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S6+ atom.},

  doi          = {10.17188/1269132},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1269132

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