Synthesis and re-refinement of Cu₃PSe₄

The title compound Cu₃PSe₄ was synthesized by the reaction of CuCl, P₂Se₅ and Se in a molar ratio of 1:1:1 at 500 °C and structurally characterized by X-ray crystallography. The crystal belongs to orthorhombic, space group Pmn2₁ with cell parameters: a = 7.685(2), b = 6.656(1), c = 6.377(1) Å, V = 326.2(1) ų, Z = 2, D_c = 5.472 g/cm³, M _r = 537.43, F(000) = 476, μ = 32.12 mm^-1, R = 0.0642, wR = 0.1481 and S = 1.037. The 3-D structure can be regarded as constructed from the alternately stacking of [Cu(2)Se₄] tetrahedral layers and Cu(1)-P-Se tetrahedral layers along the b direction, in which the Cu(2)-Se layer is comprised of corner-sharing [Cu(2)Se₄] tetrahedra along the a and c directions, and the Cu(1)-P-Se layer is consisted of alternately corner-sharing [Cu(1)Se₄] tetrahedra and [PSe₄] tetrahedra along the a and c directions.