NaTi2(PS4)(3): A new thiophosphate with an interlocked structure

The crystal structure of NaTi2P3S12 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 degrees C. It crystallizes in the hexagonal symmetry, space group P6cc (no. 184), a = 19.906(4) Angstrom and c = 11.552(2) Angstrom, V = 3965(4) Angstrom(3), Z = 8, Reliability factors are R = 0.0665 and R(W) = 0.0512 for 1234 reflections and 122 variables. The structure of NaTi2(PS4)3 is built up from TiS6 octahedra and PS4 tetrahedra linked to each other only by edges, One TiS6 group is bonded to three PS4 units and one PS4 unit to two TiS6 groups, It exhibits very wide tunnels along the c axis. (C) 1996 Academic Press, Inc.