Figure 3
(a) Refined crystal structure and (b) MEM electron-density distribution on the bc plane of Sm2Ti2S2O4.9 at x = ½. (c) DFT valence electron-density distribution on the bc plane of Sm2Ti2S2O5 at x = ½. Black contour lines: 0.5–5 Å−3 in 0.5 Å−3 steps. Pink, blue, red, dark red and yellow spheres in (a) denote Sm, Ti, O1, O2 and S atoms, respectively. TiSO4.9 octahedra are shown by the blue solid lines in (a). |