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We use first-principles density functional theory (DFT) within the localdensity approx- imation (LDA) to ascertain the ground state structure of realand theoretical compounds with the formula ABS3 (A = K, Rb, Cs, Ca, Sr, Ba, Tl,Sn, Pb, and Bi; and B = Sc, Y, Ti, Zr, V, and Nb) under the constraint that Bmust have a d0 electronic configuration. Our findings indicate that none ofthese AB combinations prefer a perovskite ground state with corner-sharing BS6octahedra, but that they prefer phases with either edge- or face-sharingmotifs. Further, a simple two-dimensional structure field map created from Aand B ionic radii provides a neat demarcation between combinations preferringface-sharing versus edge- sharing phases for most of these combinations. Wethen show that by modifying the common Goldschmidt tolerance factor with amultiplicative term based on the electronegativity dif- ference between A andS, the demarcation between predicted edge-sharing and face-sharing ground statephases is enhanced. We also demonstrate that, by calculating the free energycontribution of phonons, some of these compounds may assume multiple phases assynthesis temperatures are altered, or as ambient temperatures rise or fall.

The Structural Diversity of ABS3 Compounds with d0 Electronic Configuration for the B-cation