U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsSbS6(O3F)6 by Materials Project
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 »
- Publication Date:
- Other Number(s):
- mp-505281
- 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; Cs-F-O-S-Sb; CsSbS6(O3F)6; crystal structure
- OSTI Identifier:
- 1262411
- DOI:
- https://doi.org/10.17188/1262411
Citation Formats
Materials Data on CsSbS6(O3F)6 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1262411.
Materials Data on CsSbS6(O3F)6 by Materials Project. United States. doi:https://doi.org/10.17188/1262411
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 04:00:00 UTC 2017
@article{osti_1262411,
title = {Materials Data on CsSbS6(O3F)6 by 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}
}