Crystal structure and twinning of monoclinic Cu2SnS3

Abstract Crystals of monoclinic Cu 2 SnS 3 have been prepared by a conventional solid-state reaction. The crystal structure has been refined from a twinned specimen using X-ray diffraction data collected with an automatic diffractometer applying a high-dimensional twin refinement technique: space group Cc , a = 6.653(1), b = 11.537(2), c = 6.665(1) A, β = 109.39(3)°, Z = 4, R F = 0.036, and wR F = 0.038 for 1237 reflections and 52 structural parameters. The structure is a superstructure of the sphalerite type structure, based on cubic close packing of S with order arrangement of Cu and Sn in tetrahedral sites, and it is isomorphic with Cu 2 GeS 3 and Cu 2 SiS 3 .