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


Notes:

To open or display or play some files, you may need to set your browser up to use the appropriate software. See the full list of file types for an explanation of the different file types and their related mime types and, where available links to sites from where the appropriate software may be obtained.

The download button will force most browsers to prompt for a file name to store the data on your hard disk.

Where possible, images are represented by thumbnails.

 bibliographic record in  format

  Find reference:   Volume   Page   
  Search:     From   to      Advanced search

Copyright © International Union of Crystallography
IUCr Webmaster