Structure refinement of Cu8GeS6 using X-ray diffraction data from a multiple-twinned crystal
- 1 October 1999
- journal article
- research article
- Published by International Union of Crystallography (IUCr) in Acta crystallographica Section B, Structural science, crystal engineering and materials
- Vol. 55 (5) , 721-725
- https://doi.org/10.1107/s0108768199004541
Abstract
The structure of the orthorhombic room-temperature phase of Cu8GeS6 (copper germanium sulfide), Mr = 773.27, has been refined on the basis of X-ray diffraction data from a 12-fold twinned crystal applying a six-dimensional twin refinement technique. For 1804 unique reflections measured using Mo Kα radiation, RF was 0.083 with 77 structure parameters and 12 scale factors. The symmetry operations, the unit cell and other crystal data are (0, 0, 0; ½, ½, 0) + x, y, z; y, x, z; ¼ − x, ¾ − y, ½ + z; ¾ − y, ¼ − x, ½ + z; a = b = 9.9073 (3) Å, c = 9.8703 (4) Å, α = β = 90°, γ = 90.642 (4)°; V = 968.7 (1) Å3, Z = 4, Dx = 5.358 Mg m−3, μ = 21.70 mm−1. The standard setting of the space group and the reduced unit cell are Pmn21; a = 7.0445 (3), b = 6.9661 (3), c = 9.8699 (5) Å; Z = 2.Keywords
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