Fig. 2: Structural characterization of Cu12Sb4S13 with in situ synchrotron diffractions and electron localization function (ELF) calculations. | Nature Communications

Fig. 2: Structural characterization of Cu12Sb4S13 with in situ synchrotron diffractions and electron localization function (ELF) calculations.

From: Nested order-disorder framework containing a crystalline matrix with self-filled amorphous-like innards

Fig. 2: Structural characterization of Cu12Sb4S13 with in situ synchrotron diffractions and electron localization function (ELF) calculations.

a The single-crystal XRD images and (b) powder XRD patterns of Cu12Sb4S13 at selected pressures. The diffraction spots from the single-crystal diamond are masked. The retained Bragg diffraction spots and peaks beyond 16 GPa indicate that the Cu1 framework keeps crystalline under high pressure. c Unit-cell volume during compression. The values of bulk modulus B0 were determined to be 56.4(9) and 36.4(2) GPa in the low-pressure (LP) and high-pressure (HP) regions, respectively. d Bond angles of S−Sb−S as a function of pressure. The inset shows the strong nonlinear repulsive force from the suppressed lone pair electrons (LPEs) on Cu2 atoms under high pressure. e The ELF graphs and (f) the ELF line profiles between Sb and S atoms at ambient pressure and at 9.4 GPa.

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