Abstract
The orientational disorder in crystalline sulfur hexafluoride, SF6, has been studied using a combination of neutron total scattering and the reverse Monte Carlo method. Analysis of the atomic configurations has shown the extent of the disorder through the evaluation of the S-F bond orientational distribution function, consistent with, but improving upon, the results of earlier neutron powder diffraction data. The correlations between orientations of neighbouring molecules have been studied through analysis of the distributions of F-F distances, showing that nearest-neighbour F-F close contacts are avoided, consistent with previous molecular dynamics simulation results. The results present a new case study of the application of neutron total scattering and the reverse Monte Carlo methods for the study of orientational disorder, where in this instance the disorder arises from orientational frustration rather than from a mismatch of molecular and site symmetries.
| Original language | English |
|---|---|
| Article number | 295401 |
| Journal | Journal of Physics Condensed Matter |
| Volume | 34 |
| Issue number | 29 |
| DOIs | |
| State | Published - Jul 20 2022 |
Funding
We thank the ISIS Neutron and Muon Facility for provision of beam time on the GEM diffractometer, and for technical support for loading the sample into the experiment. MTD acknowledges support from the National Natural Science Foundation of China (Grant Reference 12174274), and MTD and DAK acknowledge support from the UK Engineering and Physical Sciences Research Council (Grant References GR/M05362/01 and GR/R47745/01).
| Funders | Funder number |
|---|---|
| Engineering and Physical Sciences Research Council | GR/R47745/01, GR/M05362/01 |
| National Natural Science Foundation of China | 12174274 |
Keywords
- neutron scattering
- orientational disorder
- reverse Monte Carlo
- sulfur hexafluoride