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- W1979923146 abstract "Sulfur hexafluoride has a body-centered cubic phase (a = 5.915(3) Å) between its melting point (222.4°K) and 93°K, below which a lower symmetry phase exists. NMR studies show that in both phases there is rapid reorientation of the sulfur hexafluoride molecules. From a neutron diffraction pattern collected at 193°K with λ = 1.086 Å, the data were not satisfied by a model with a spherically symmetrical fluorine density nor by a refinement with conventional ellipsoidal-shaped atoms. The latter gave systematically low S-F distances and abnormally high βij thermal factors. Good agreement was obtained by a combination of Kubic Harmonics with full-matrix least-squares analysis of the neutron profile pattern. The refinement was made with one variable Kubic Harmonic coefficient a2 = 5.94(11), with Rw = {∑ w[y0 − (1s)yc]2∑ wy02}12 = 0.079 and χ2 = ∑ w[y0 − (1s)yc]2(NO-NV) = = 1.2. Only four least-squares variables were required with 225 observations in the range of one or more hkl reflections to 2θ = 58.3°. AS-F distance of 1.542(4) Å, obtained from the neutron diffraction data, is in good agreement with the reported value of 1.564(10) Å found from electron diffraction measurements of the vapor. The disordered fluorine distribution has broad maxima on the cell edges similar to those found in the plastic cubic phases of MoF6 and WF6." @default.
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- W1979923146 date "1976-07-01" @default.
- W1979923146 modified "2023-09-25" @default.
- W1979923146 title "The structures of fluorides. XV. Neutron diffraction-kubic harmonic profile analysis of the body-centered cubic phase of sulfur hexafluoride at 193°K" @default.
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- W1979923146 doi "https://doi.org/10.1016/0022-4596(76)90101-8" @default.
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