Inorganic Chemistry, Vol.40, No.10, 2450-2452, 2001
Distortions from octahedral symmetry in hypoelectronic six-vertex polyhedral clusters of the group 13 elements boron, indium, and thallium as studied by density functional theory
The following optimized structures have been obtained for the six-atom icosogen clusters(IC6z-: z = 4, 6, 8; Ic = B, In, Tl) using density functional calculations: (a) Ic(6)(8-), regular octahedral geometry (O-h); (b) Ic(6)(6-), oblate (flattened) tetragonal bipyramidal (D-4h) and oblate trigonal antiprismatic (D-3d) geomtries; (c) Ic(6)(4)C(2 upsilon) bicapped tetragonal (Ic = B) or D-3d prolate (elongated) trigonal antiprismatic (Ic = In, Tl) geometries.