Single crystals of AsTe0.5O2 were prepared hydrothermally. The crystal structure was determined by using the intensities of 206 independent reflections, measured on a computer-controlled single-crystal diffractometer (Philips PW 1100). The cell constants, refined by least-squares, are a = b = 4.157(1) Å, c = 7.127(7) Å, Z = 1; space group P3.
Solution of the structure was essentialy effected by direct methods combined with successive Fourier syntheses. The positional and anisotropic thermal parameters were refined by full-matrix least-squares calculations. Absorption and anomalous dispersion corrections were applied to all atoms. The final R value was 0.054.
The As atom is coordinated by six O atoms forming a right trigonal prism. The Te atom site is partially occupied by Te atoms with a population parameter 0.5 and surrounded by six O atoms also forming a right trigonal prism. The structure looks like that of NiAs. Each of the AsO6 prisms is linked with three TeO6 prisms by common O(2)—O(2) triangular edges and three pairs of AsO6 prisms by common O(1)—O(2) prismatic edges and vice versa.
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