Parametric analysis of the energy levels of U4+ in D2d and limiting D2 sites in incommensurate ThBr4

Abstract
Below Tc=95 K, U4+: ThBr4 exists as an incommensurately modulated structure. The U4+ ions occupy a range of sites which vary from D2d to a limiting D2 site. The D2d and limiting D2 sites have been identifed spectroscopically. We report a parametric analysis of the U4+ energy levels in both sites. For 26 levels in the D2d site the root-mean-square deviation σ=36 cm1 and F2=42253±127, F4=40458±489, F6=25881±383, ζ=1783±7, α=31±1, β=644±75, γ=1200, B02=1096±80, B04=1316±146, B44=2230±85, B06=3170±379, and B46=686±246, all in cm1. For 38 D2 levels σ=39 cm1, and those parameters which occur in both symmetries are only slightly changed. The additional parameters which occur only in D2 symmetry are B22=78±30,