Abstract
The structural model of tetragonal SeO 2 proposed by McCullough [JACS 59 (1937) 789] has been refined at 139 and 286 K. Space group P 4 2 / mbc , Z = 8, M w = 110.96, a = 8.3218(9), c = 5.0541(6) Å, V = 350.0(1) Å 3 at 139 K and a = 8.3622(7), c = 5.0612(5) Å, V = 353.9(1) Å 3 at 286 K. 349 and 635 unique reflections refined to R ( F ) = 0.023 and 0.019 at 139 and 286 K, respectively. The structure consists of infinite chains along c , built from corner sharing SeO 3 E tetrahedra, with E representing the Se lone pair. Observed bonding distances are Se–O(1) (*2) 1.7926(4) [1.795(1)] and Se–O(2) 1.6226(9) [1.624(2)] Å at 286 [139] K. The shortest inter-chain distances, Se---O(2) 2.758(1) [2.743(2)] and (*2) 2.857(1) [2.843(1)] Å at 286 [139] K, indicate considerable electrostatic interactions between chains. Including these next nearest oxygens the Se–O coordination can be described as distorted octahedral in a novel type of net. The final difference electron density map showed residual density in the predicted Se lone pair region.
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