Crystal structure refinement of the semiconducting compound Cu2SnSe3 from X-ray powder diffraction data

The semiconducting compound Cu2SnSe3 has been investigated by means of X-ray powder diffraction and its structure has been refined by the Rietveld method. The compound crystallizes in the monoclinic space group Cc (Cs4, No. 9), Z=4, with unit cell parameters a=6.9670(3) Å, b=12.0493(7) Å, c=6.9453(3) Å, β=109.19(1)°, and V=550.6(5) Å3. The refinement of 36 instrumental and structural parameters converged to Rp=6.1%, Rwp=8.6%, Rexp=5.7%, RB=6.4%, S=1.5, for 4501 step intensities and 280 independent reflections. The structure of Cu2SnSe3 can be described as an adamantane compound derivative of the sphalerite structure.