Mills Stuart J, Christy Andrew G
Department of Geosciences, Museum Victoria, GPO Box 666, Melbourne, Victoria 3001, Australia.
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2013 Apr;69(Pt 2):145-9. doi: 10.1107/S2052519213004272. Epub 2013 Mar 14.
Bond-valence parameters r0 and b have been re-determined for Te(IV)-O: r0 = 1.9605 Å, b = 0.41; Te(VI)-O: r0 = 1.921 Å, b = 0.56; and Te(IV)-Cl: r0 = 2.3115 Å, b = 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.
已重新确定了碲（IV）-氧键的键价参数r0和b：r0 = 1.9605 Å，b = 0.41；碲（VI）-氧键：r0 = 1.921 Å，b = 0.56；以及碲（IV）-氯键：r0 = 2.3115 Å，b = 0.555。使用了来自208个独立的碲（IV）-氧多面体、118个碲（VI）-氧多面体和26个碲（IV）-氯多面体的键长数据，并且包括了所有距离在3.5 Å以内的相邻原子。碲上键价和相对于理想值的均方根偏差分别为0.1934、0.1939和0.0865价单位。在碲的配位数从3到12的范围内，碲（IV）-氧键的良好拟合表明，远离碲孤对的短“主”碲-氧键与在碲原子与孤对同侧的较长“次”碲-氧键在性质上没有本质区别。将使用新参数得到的碲-氧多面体的键价和与使用早期文献值计算得到的键价和进行比较，结果表明新参数给出的计算键价和的分布范围更窄，这意味着对于碲的两种氧化态都更接近形式价。
