Structure of anhydrous titanyl sulfate, titanyl sulfate monohydrate and prediction of a new structure

Abstract

(1) Titanyl sulfate, TiOS 4 , M r =159.96, orthorhombic, P2 1 ma, a=10.942 (1), b=5.158 (1), c=25.726 (2) A, U=1452.0 (3) A 3 , D m (flotation)=2.96 (2), D x =2.93 (1) g cm -3 , Z=16, λ(Mo Kα)=0.7107 A, μ=23.46 cm -1 , F(000)=1248, T=293 K, final R=0.168 for 2333 counter reflections. A combined X-ray and transmission electron microscopy study allowed the determination and refinement of this structure on a supercell of WPO 5 (a and b equal those above but c is 4×c)