Materials Data on CsSbS6(O3F)6 by Materials Project

doi:10.17188/1262411

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

Dataset
Other Related Research

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:: Thu May 11 00:00:00 EDT 2017

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.

Copy to clipboard


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

Copy to clipboard


                    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

Copy to clipboard


                    
@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         = {Thu May 11 00:00:00 EDT 2017},

  month        = {Thu May 11 00:00:00 EDT 2017}

}

Copy to clipboard

Dataset:

View Dataset

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

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Cs2PtS6(O3F)6 by Materials Project

Dataset The Materials Project

Cs2PtS6(O3F)6 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to six O2- and three equivalent F1- atoms. There are three shorter (3.11 Å) and three longer (3.30 Å) Cs–O bond lengths. All Cs–F bond lengths are 3.56 Å. Pt4+ is bonded to six equivalent O2- atoms to form distorted PtO6 pentagonal pyramids that share corners with six equivalent SO3F tetrahedra. All Pt–O bond lengths are 2.06 Å. S6+ is bonded to three O2- and one F1- atom to form SO3F tetrahedra that share a cornercorner with one PtO6 pentagonal pyramid.more »« less
Materials Data on Sr5La2Mn8(O3F)6 by Materials Project

Dataset The Materials Project

Sr5La2Mn8(O3F)6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to ten O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.15 Å. There are one shorter (2.66 Å) and one longer (2.72 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- and three F1- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.86 Å. Theremore »« less
Materials Data on Ba2CoC2(O3F)2 (SG:61) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on BaPb2C2(O3F)2 by Materials Project

Dataset The Materials Project

BaPb2C2(O3F)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three BaPb2C2(O3F)2 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded to six equivalent O2- and six equivalent F1- atoms to form edge-sharing BaO6F6 cuboctahedra. All Ba–O bond lengths are 2.91 Å. All Ba–F bond lengths are 3.08 Å. Pb2+ is bonded in a distorted single-bond geometry to six equivalent O2- and one F1- atom. All Pb–O bond lengths are 2.67 Å. The Pb–F bond length is 2.24 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. Allmore »« less
Materials Data on CrH18(O3F)3 by Materials Project

Dataset The Materials Project

CrH18(O3F)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.98 Å) and three longer (2.00 Å) Cr–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.63 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond lengthmore »« less

Similar Records