Materials Data on CsSbS6(O3F)6 by Materials Project

doi:10.17188/1262411

Title: Materials Data on CsSbS6(O3F)6 by Materials Project

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Abstract

CsSbS6(O3F)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share corners with twelve equivalent SO3F tetrahedra. There are six shorter (3.33 Å) and six longer (3.47 Å) Cs–O bond lengths. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent SO3F tetrahedra. All Sb–O bond lengths are 2.02 Å. S6+ is bonded to three O2- and one F1- atom to form SO3F tetrahedra that share corners with two equivalent CsO12 cuboctahedra and a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.42 Å) and one longer (1.56 Å) S–O bond length. The S–F bond length is 1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. F1- is bonded in a single-bond geometry tomore » one S6+ atom.« less

Authors:: The Materials Project

Publication Date:: 2017-05-11

Other Number(s):: mp-505281

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; CsSbS6(O3F)6; Cs-F-O-S-Sb

OSTI Identifier:: 1262411

DOI:: https://doi.org/10.17188/1262411

Citation Formats


                    The Materials Project. Materials Data on CsSbS6(O3F)6 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1262411.

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                    The Materials Project. Materials Data on CsSbS6(O3F)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262411

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                    The Materials Project. 2017.  
"Materials Data on CsSbS6(O3F)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262411.  https://www.osti.gov/servlets/purl/1262411. Pub date:Thu May 11 00:00:00 EDT 2017

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@article{osti_1262411,

  title        = {Materials Data on CsSbS6(O3F)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsSbS6(O3F)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share corners with twelve equivalent SO3F tetrahedra. There are six shorter (3.33 Å) and six longer (3.47 Å) Cs–O bond lengths. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent SO3F tetrahedra. All Sb–O bond lengths are 2.02 Å. S6+ is bonded to three O2- and one F1- atom to form SO3F tetrahedra that share corners with two equivalent CsO12 cuboctahedra and a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.42 Å) and one longer (1.56 Å) S–O bond length. The S–F bond length is 1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. F1- is bonded in a single-bond geometry to one S6+ atom.},

  doi          = {10.17188/1262411},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1262411

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