Revised values of the bond‐valence parameters for TeIV—O, TeVI—O and TeIV—Cl. (24th March 2013)

• Record Type: Journal Article
• Authors: Mills, Stuart J.; Christy, Andrew G.
• Is Part Of: Acta crystallographica. Volume 69:Part 2(2013:Apr.)
• Page Start: 145
• Page End: 149
• Publication Date: 2013-03-24
• Subjects: Crystallography -- Periodicals; Crystallization -- Periodicals; Chemical structure -- Periodicals; Solid state physics -- Periodicals; 530.41105
• DOI: 10.1107/S0108768113004278
• Languages: English
• ISSNs: 0108-7681

Abstract

<abstract abstract-type="main" xml:lang="en"> <title> <x xml:space="preserve">Abstract</x> </title> <p>Bond‐valence parameters <italic>r</italic>₀ and <italic>b</italic> have been re‐determined for Te^IV—O: <italic>r</italic>₀ = 1.9605 Å, <italic>b</italic> = 0.41; Te^VI—O: <italic>r</italic>₀ = 1.921 Å, <italic>b</italic> = 0.56; and Te^IV—Cl: <italic>r</italic>₀ = 2.3115 Å, <italic>b</italic> = 0.555. Bond distance data from 208 independent Te^IV—O polyhedra, 118 Te^VI—O polyhedra and 26 Te^IV—Cl polyhedra were used, and all neighbours out to 3.5 Å were included. Root‐mean square deviations of bond‐valence sums on Te from ideal values were 0.1934, 0.1939 and 0.0865 v.u. The good fit for Te^IV—O over a range of Te coordination numbers from 3 to 12 demonstrates that there is no essential difference in character between short `primary' Te—O bonds, oriented away from the Te lone pair, and longer `secondary' Te—O bonds on the same side of the Te atom as the lone pair. Comparison of bond‐valence sums for Te—O polyhedra obtained using the new parameters with those calculated using earlier literature values shows that the new parameters give a narrower spread of calculated bond‐valence sums, which means much closer to the formal valence for both oxidation states of tellurium.</p> </abstract>