Acta Crystallographica Section B

Structural Science, Crystal Engineering and Materials

Volume 69, Part 2 (April 2013)

research papers

Acta Cryst. (2013). B69, 145-149    [ doi:10.1107/S2052519213004272 ]

Revised values of the bond-valence parameters for TeIV-O, TeVI-O and TeIV-Cl

S. J. Mills and A. G. Christy

Abstract: Bond-valence parameters r0 and b have been re-determined for TeIV-O: r0 = 1.9605 Å, b = 0.41; TeVI-O: r0 = 1.921 Å, b = 0.56; and TeIV-Cl: r0 = 2.3115 Å, b = 0.555. Bond distance data from 208 independent TeIV-O polyhedra, 118 TeVI-O polyhedra and 26 TeIV-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 TeIV-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.

Keywords: bond-valence parameters; lone-pair electrons; polyhedral distortion.

xlsdisplay filedownload file

Microsoft Excel (XLS) file (280.0 kbytes)
[ doi:10.1107/S2052519213004272/so5067sup1.xls ]
Raw data used for the determination of the new bond-valence parameters for TeIV-O and TeVI-O

xlsdisplay filedownload file

Microsoft Excel (XLS) file (38.0 kbytes)
[ doi:10.1107/S2052519213004272/so5067sup2.xls ]
Raw data used for the determination of the new bond-valence parameters for TeIV-Cl


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