Orientational disorder in sulfur hexafluoride: a neutron total scattering and reverse Monte Carlo study

Journal article

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.

Authors: Zhang, S; Qin, Y; Gao, M; Tucker, MG; Keen, DA

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: IOP Publishing
• Journal: Journal of Physics: Condensed Matter
• Volume: 34
• Issue: 29
• Pages: 295401-295401
• Publication date: 2022-04-28
• DOI: 10.1088/1361-648x/ac6b74
• EISSN: 1361-648X
• ISSN: 0953-8984
• Language: English
• Keywords: Monte Carlo method; Crystallography; Scattering; Molecular dynamics; Nuclear physics; Neutron scattering; Neutron; Computational chemistry; Reverse Monte Carlo; Physics; Molecular physics; Molecule; Neutron diffraction; Chemistry; Radial distribution function; Quantum mechanics; Optics; Crystal structure; Sulfur hexafluoride