Crystal structure of a superionic conductor, Li7P3S11
2007
Abstract A synchrotron X-ray powder diffraction pattern was measured for a lithium superionic conductor, Li 7 P 3 S 11 , which has a high conductivity of 3.2 × 10 − 3 S cm − 1 at room temperature and a low activation energy of 12 kJ mol − 1 [Mizuno et al., Solid State Ionics, vol. 177 (2006) 2721]. The crystal structure was solved by a direct space global optimization technique and refined by the Rietveld method. The compound crystallizes in a triclinic cell, space group P -1, a = 12.5009(3) A, b = 6.03160(17) A, c = 12.5303(3) A, α = 102.845(3)°, β = 113.2024(18)°, γ = 74.467(3)°. PS 4 tetrahedra and P 2 S 7 ditetrahedra are contained in the structure and Li ions are situated between them.
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