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. 2019 Jul 3;116(30):14829–14834. doi: 10.1073/pnas.1904926116

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Fig. 1. — Structural properties of Mg_G-3TMN_G-2 (TM = Ti, Zr, Hf, Nb) materials. (A) The charge-neutral local structural motifs that serve as building blocks for AE_G-3TMN_G-2 (G = 4, 5) rocksalt-derived structures. An alternative to the clustered and dispersed cation-ordered motifs is a substitutionally disordered cation lattice. (B) Calculated diffraction patterns for the rocksalt-derived ground states of Mg_G-3TMN_G-2 with an ordered cation sublattice. (C) Synchrotron X-ray diffraction data exhibit peaks that can be indexed to simple rocksalt (peak positions shown in black for a = 4.46 Å to match Mg₂NbN₃), indicating the presence of substitutional disorder on the cation sublattice.