Materials Data on CsSbS6(O3F)6 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1262411
- Report Number(s):
- mp-505281
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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