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. 2022 Mar 28;34(7):3185–3196. doi: 10.1021/acs.chemmater.1c04372

Table 2. A Site Coordination Numbers, Bond Distances, and Bond Valence Sums in A3YGa2O7.5 Phases.

      Ba–O
Sr–O
Ba to Sr
  site CN (Ba/Sr) average (Å) variance (Å2) BVS average (Å) variance (Å2) BVS no. of longer bonds
all A–O Ba1/Sr3 10/10 3.012 0.130 1.91 2.896 0.173 1.93 3
Ba2/Sr4 8/8 2.858 0.011 1.76 2.722 0.033 1.73 0
Ba3/Sr2 11/11 3.050 0.089 1.72 2.987 0.177 1.57 4
Ba4/Sr1 10/10 2.961 0.038 1.87 2.891 0.121 1.75 2
97.5% BVS Ba1/Sr3 8/8 2.855 0.027 1.86 2.744 0.091 1.89 3
Ba2/Sr4 8/8 2.858 0.011 1.76 2.722 0.033 1.73 0
Ba3/Sr2 9/9 2.925 0.012 1.66 2.818 0.043 1.54 1
Ba4/Sr1a 10/9 2.961 0.038 1.87 2.812 0.121 1.73 2
a

For Sr1, the standard deviation is calculated over the 10 bond distances equivalent to that of Ba4. The final column gives the number of bond lengths that are longer for A = Sr.