Inspired by significant local distortions found near vacancies in a neutron pair distribution function analysis study (G. King et al., Inorg. Chem. 2012, 51, 13060) of Sr 2 MSbO 5.5 (M = Ca and Sr), this computational study finds minimum-energy structures with these and related distortions using density functional theory (DFT) with the Perdew-Burke-Ernzerhof (PBE) functional as implemented in the Vienna Ab Initio
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