The crystal structure and electrical/thermal transport properties of LiSnP and its performance as a Li-ion battery anode material

A new ternary layered pnictide, Li 1− x Sn 2+ x P 2 , was synthesized by a solid-state reaction and its properties were examined to explore its potential as a multifunctional material. The compound crystallizes in a layered structure in the R 3&cmb.macr; m space group (no. 166) with buckled honeycomb Sn-P layers separated by mixed-occupation Li/Sn layers. Crystal structure analysis by synchrotron X-ray diffraction showed that the substitution degree of Li by Sn is x = 0.38. The local ordering of Li/Sn occupation was demonstrated using 31 P nuclear magnetic resonance analysis. The thermal and electrical transport properties are significantly affected by this local ordering. The lattice thermal conductivity of Li 1− x Sn 2+ x P 2 was found to be relatively low (1.2 W m −1 K −1 at 525 K). The room-temperature electrical resistivity of Li 1− x Sn 2+ x P 2 was found to be 0.3-0.4 mΩ cm and metallic conductivity was observed down to 0.5 K. First-principles calculations demonstrated that the electronic structure and Fermi energy of Li 1− x Sn 2+ x P 2 are significantly dependent upon x . Moreover, the electronic structure of Li 1− x Sn 2+ x P 2 is different from that of the related compound NaSn 2 As 2 , which shows a superconducting transition. Electrochemical measurements using a single-particle technique demonstrated the activity of Li 1− x Sn 2+ x P 2 as an anode material for rechargeable Li-ion batteries. The physical and chemical properties of Li 1− x Sn 2+ x P 2 are affected by Li/Sn mixed occupation with local ordering.