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Figure 6
(a) The structure of hP4-K (P63/mmc). (b) The hP4-K structure showing the charge concentration (yellow spots) obtained by the ELF calculations. (c) The orthorhombic (Pmma) structure of K2S at high pressure, showing its similarity with the hP4-K structure in (b). Its deviation from the ideal P63/mmc of hP4-K is quite small, as seen from the unit-cell parameters a = 6.53, b = 5.09 (2), c = 8.77 Å, where the c axis is almost equal to 5.09 × (3)1/2 = 8.82 Å. (d) The high-temperature structure of K2SO4. The K atoms are represented by red circles in (a), (b) and (c), and by green circles in (d) where the red colour is used to denote the disordered O atoms. In all cases, the S atoms are represented by yellow circles.

ISSN: 2052-5206
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