NaTi2(PS4)3: A New Thiophosphate with an Interlocked Structure

Abstract The crystal structure of NaTi 2 P 3 S 1 2 was determined from single-crystal X-ray diffraction data. This compound was obtained as dark needles by heating the elements in stoichiometric amounts in an evacuated silica tube at 600°C. It crystallizes in the hexagonal symmetry, space group P 6 cc (no. 184), a = 19.906(4) A and c = 11.552(2) A, V = 3965(4) A 3 , Z = 8. Reliability factors are R = 0.0665 and R w = 0.0512 for 1234 reflections and 122 variables. The structure of NaTi 2 (PS 4 ) 3 is built up from TiS 6 octahedra and PS 4 tetrahedra linked to each other only by edges. One TiS 6 group is bonded to three PS 4 units and one PS 4 unit to two TiS 6 groups. It exhibits very wide tunnels along the c axis.