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Figure 2
Diagrams of [010] projections of PbSnF4, with Pb2+ and Sn2+ shown as grey and purple spheres, respectively. (a) A bond valence site energy map without the lone-pair corrections. The red isosurface bounds energies 0.2 a.u. above the minimum energy. (b) A bond valence site energy map with the lone-pair corrections (pale blue spheres). The red isosurface bounds energies 0.2 a.u. above the minimum energy. (c) The experimentally determined time-averaged distribution of ions at 298 K determined using neutron diffraction. Structural data and experimental ion distributions from Castiglione et al. (2005 |
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