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Crystal Structure of 200 K-Superconducting Phase in Sulfur Hydride System
Supplementary informationMari Einaga1,*,+, Masafumi Sakata1, Takahiro Ishikawa1, Katsuya Shimizu1,+, Mikhail I. Eremets2,+, Alexander P. Drozdov2, Ivan A. Troyan2, Naohisa Hirao3, and Yasuo Ohishi3
1KYOKUGEN, Graduate School of Engineering Science, Osaka University, Machikaneyama-cho 1-3, Toyonaka, Osaka, 560-8531, Japan2Max-Planck Institut fur Chemie, Hahn-Meitner-Weg 1, 55128 Mainz, Germany3JASRI/SPring-8, 1-1-1, Sayo-cho, Sayo-gun, Hyogo 679-5198. Japan*[email protected]+these authors contributed equally to this work
Crystal structure of the superconducting phase ofsulfur hydride
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Figure SI1. Scanning of XRD across the sample along the indicated line in sulfur (a) hydride (150 GPa) and (b) sulfur deuteride (173 GPa). Scanning has been performed by using x-ray beam of diameter of 2 microns as shown at the photographs at right. The red and green lines at the plots on left indicate the reflections from bcc-H3S and β-Po Sulfurrespectively. Open circles indicate the reflection from high-pressure phase IV ofelemental sulfur. The reflections indicated by the marks of star (*) do not belong to the sample. Note that the sulfur peaks are stronger at the edge of the sample near the gasket (material of the gasket is CaSO4) and opposite for the H3S (D3S) sample. A reason these changes is not clear, probably the samples dissociate stronger near the gasketmaterial, or this is an interplay between the crystalline and amorphous states.
Figure SI2. Rietveld analysis for two predicted structures, R3m (hexagonal) and Im-3m(bcc) for XRD of sulfur hydride at 150 GPa (shown in figure 1a in the main text). Red points, green, black and blue lines are obtained data, calculated pattern, calculated back ground and residual data, respectively. And red and green ticks indicate the position of peaks of hexagonal/bcc-H3S and β-Po sulfur. (bottoms) Crystal structure of R3m and Im-3m structural H3S. They have the difference in the coordinates of hydrogen atoms, indicated by blue line. The figures of the structures were drawn by the software VESTAS1. Atomic coordinates of R3m structure were referred from ref. 3.The relatively factors Rwp and the goodness of fit S are almost equal between R3m and
Im-3m structure.
Reference S1. Momma, K. and Izumi, F., VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. J. Appl. Crystallogr., 44, 1272-1276(2011).Reference S2. Izumi, F. and Momma, K. Three-dimensional visualization in powder diffraction. Trans. Tech. Publ., 130, 15-20 (2007).
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SUPPLEMENTARY INFORMATION DOI: 10.1038/NPHYS3760
© 2016 Macmillan Publishers Limited. All rights reserved.
Figure SI1. Scanning of XRD across the sample along the indicated line in sulfur (a) hydride (150 GPa) and (b) sulfur deuteride (173 GPa). Scanning has been performed by using x-ray beam of diameter of 2 microns as shown at the photographs at right. The red and green lines at the plots on left indicate the reflections from bcc-H3S and β-Po Sulfurrespectively. Open circles indicate the reflection from high-pressure phase IV ofelemental sulfur. The reflections indicated by the marks of star (*) do not belong to the sample. Note that the sulfur peaks are stronger at the edge of the sample near the gasket (material of the gasket is CaSO4) and opposite for the H3S (D3S) sample. A reason these changes is not clear, probably the samples dissociate stronger near the gasketmaterial, or this is an interplay between the crystalline and amorphous states.
Figure SI2. Rietveld analysis for two predicted structures, R3m (hexagonal) and Im-3m(bcc) for XRD of sulfur hydride at 150 GPa (shown in figure 1a in the main text). Red points, green, black and blue lines are obtained data, calculated pattern, calculated back ground and residual data, respectively. And red and green ticks indicate the position of peaks of hexagonal/bcc-H3S and β-Po sulfur. (bottoms) Crystal structure of R3m and Im-3m structural H3S. They have the difference in the coordinates of hydrogen atoms, indicated by blue line. The figures of the structures were drawn by the software VESTAS1. Atomic coordinates of R3m structure were referred from ref. 3.The relatively factors Rwp and the goodness of fit S are almost equal between R3m and
Im-3m structure.
Reference S1. Momma, K. and Izumi, F., VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. J. Appl. Crystallogr., 44, 1272-1276(2011).Reference S2. Izumi, F. and Momma, K. Three-dimensional visualization in powder diffraction. Trans. Tech. Publ., 130, 15-20 (2007).
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SUPPLEMENTARY INFORMATIONDOI: 10.1038/NPHYS3760
© 2016 Macmillan Publishers Limited. All rights reserved.
Table SI1. Lattice parameters from Rietveld analysis of H3S with Im-3m structure of figure 1a. The estimated standard deviations are indicated in parenthesis.
P ( GPa) a (Å) V (Å3) Rwp (%), S Tc (K)
Sulfur Hydride 150 3.0922(5) 29.567(8) 19.2, 9.2 188(4)
Sulfur Deuteride 173 3.0459(3) 28.260(5) 21.5, 4.0 144(4)
Figure SI3. Pressure-dependence of the normalized-atomic volume elemental β-Po structural sulfur (V0 = 25.64 Å3 was taken from Ref. 22). The solid square is from our data for sulfur hydride and open squares for sulfur deuteride. Dashed line is our calculations of atomic volume of elemental sulfur. Closed red circles are experimentally results of Ref. 22. The estimated standard deviations are smaller than the size of the symbols.
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SUPPLEMENTARY INFORMATION DOI: 10.1038/NPHYS3760
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Table SI1. Lattice parameters from Rietveld analysis of H3S with Im-3m structure of figure 1a. The estimated standard deviations are indicated in parenthesis.
P ( GPa) a (Å) V (Å3) Rwp (%), S Tc (K)
Sulfur Hydride 150 3.0922(5) 29.567(8) 19.2, 9.2 188(4)
Sulfur Deuteride 173 3.0459(3) 28.260(5) 21.5, 4.0 144(4)
Figure SI3. Pressure-dependence of the normalized-atomic volume elemental β-Po structural sulfur (V0 = 25.64 Å3 was taken from Ref. 22). The solid square is from our data for sulfur hydride and open squares for sulfur deuteride. Dashed line is our calculations of atomic volume of elemental sulfur. Closed red circles are experimentally results of Ref. 22. The estimated standard deviations are smaller than the size of the symbols.
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SUPPLEMENTARY INFORMATIONDOI: 10.1038/NPHYS3760
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