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Figure 4
(a) Atomic valences of Ti and Fe as a function of t, where t = 0 refers to the centers of the slabs. (b) Atomic valences as a function of site occupancy by Fe. Symbols as in Fig. 2[link]. Lines are linear fits to the data, resulting in extrapolated values of V[Ti] = 4.03 (2) for pure Ti sites, and V[Fe] = 3.10 for pure Fe sites. Atomic valences have been computed with parameters R0(Ti—O) = 1.815 Å, R0(Fe—O) = 1.759 Å and b = 0.37 Å (Brese & O'Keeffe, 1991BB3).

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 69| Part 2| February 2013| Pages 137-144
doi:10.1107/S2052519213003126
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