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Crystal structure of bismuth selenochloride, BiSeCl

The crystal structure of BiSeCl has been determined with 667 independent reflections, using three-dimensional intensities. The cell constants, obtained by least-squares calculation from direct 0-value measurements on the diffractometer, are: a = 8.0787(8), b = 9.3046(6), c = 4.2182(4) Ä with Ζ = 4 formula units per unit cell; the space group is Prwan. The positional and vibrational parameters, with anisotropic temperature factors, were refined by full-matrix least-squares calculations to a final R = 0.032. Each Bi atom is six-coordinated by three Se atoms at distances 2.727— 2.855 Ä and three CI atoms at distances 2.899-3.186 A. Two of the Se atoms and two CI atoms form a parallelogram parallel to c, with the remaining atoms occupying the apices of the pyramids formed on either side of this parallelogram. The coordination polyhedron is linked to a symmetry-equivalent polyhedron by a common Se—Se edge. This characteristic double-polyhedron system is repeated along the c axis, thus forming an infinite double chain of composition {Bi2Se4Cl6}n· The chain is further linked to each of four similar chains by a common (CI—Cl)„— row parallel to c. The structure constitutes a new type within the group of compounds of the general formula A^BjfC^, with A = As, Sb, Bi; Β = S, Se, Te; C = CI, Br, I.