SPLIT MODEL DESCRIPTION OF THE COPPER SITE DISTRIBUTION IN THE NEW LAYERED (2D) CU(I)V(III)P2S6 PHASE

CuVP2S6 has been obtained as single crystals from the elements at 500 °C in evacuated silica tubes. It crystallizes in the monoclinic symmetry, space group C2, with the cell parameters a = 594.62 (8) pm, b = 1029.9 (I) pm, c = 668.70 (6) pm, β = 107.247 (9)°. V = 391,1 (1) X 106 pm, and Z = 2. The refinement, in a split model approach, was carried out down to a reliability factor value R = 3.3% from 637 independent reflections and 72 variables. The structure is of the MIMIII,P2S6 type (i.e., derived from the MII2P2S6structure) with a triangular cationic arrangement. Copper(l) ions do not occupy every other MII octahedron as vanudium(lll) cations do; they are distributed on three different crystallographic sites inside and outside the octahedra and present high thermal parameters. © 1990, American Chemical Society. All rights reserved.