The crystal structure of BiTel

K. G. Keramidas, G. P. Voutsas, A. Papazoglou,  und P. I. Rentzeperis


The crystal structure of BiTeI has been redetermined with 1924 independent reflections, using three-dimensional intensities measured on a computer controlled Philips PW 1100 single crystal diffractometer. The structure belongs to the rhombohedral space group P3 and the cell constants, obtained by least-squares calculation from direct θ-value measurements on the diffractometer, are a = 4.336 and c = 6.84 Å and do not considerably deviate from those mentioned in the literature.

The positional and thermal parameters, with anisotropic temperature factors, were refined by full-matrix least-squares calculations to a final R = 0.0745.

Each Bi atom is six-coordinated by three Te and three I atoms at distances 3.88(5) Å and 3.05(2) Å respectively thus forming a distorted octahedron. The faces of the octahedron are two equilateral triangles (Te-Te-Te, I-I-I) with sides 4.336 Å and six isosceles triangles (three I-Te-I and three Te-I-Te) with sides I–Te 3.29(3) Å and I–I or Te–Te 4.336 Å.

The octahedra are linked to each other by a common Te–I edge along the a and b axes in infinite layers.

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