Crystal structure of EuLnAgS3 (Ln = Gd and Ho) compounds

Synthesis, structural and spectroscopic properties of orthorhombic compounds BaLnCuS3 (Ln = Pr, Sm)

“…Earlier, besides crystal structures, the semiconductor, magnetic, optical and thermodynamic properties were reported on for the selected compounds from this family [1,[17][18][19][20][21][22][23][24][25]. Besides, several compounds Eu 2+ BC'S3 have been recently discovered [7,[26][27][28]. It is known that compounds ABCX3 can crystallize in seven structural types: KZrCuS3 (Cmcm), Eu2CuS3 (Pnma), Ba2MnS3 (Pnma), BaCuLaS3 (Pnma), BaAgErS3 (C2/m), NaCuTiS3 (Pnma), TlCuTiTe3 (P21/m) [1].…”

Accelerated Discovery of a Large Family of Quaternary Chalcogenides with very Low Lattice Thermal Conductivity

“…The experimentally known AMM'Q 3 compounds crystallize in seven structure types [25][26][27][28][29][30][31][32][33]: KCuZrSe 3 (space group (SG): Cmcm, #63), Eu 2 CuS 3 (SG: Pnma, #62), BaCuLaS 3 (SG: Pnma, #62), Ba 2 MnS 3 (SG: Pnma, #62), NaCuTiS 3 (SG: Pnma, #62), BaAgErS 3 (SG: C2/m, #12) and TlCuTiTe 3 (SG: P2 1 /m, #11). All these structure types are visualized in their extended unit cells in Figure 1, where the conventional unit cell is outlined with black lines.…”

“…About 192 quaternary chalcogenides (see Supplementary Information (SI) for a complete list) with the generic formula AMM'Q 3 have been synthesized experimentally [25][26][27][28][29][30][31][32][33] which reveal that these compounds possess rich chemistries and structure types like the perovskites and Heusler compounds. Koscielski et al [25] noted that these known AMM'Q 3 compounds contain no Q-Q bonds and the elements (A, M, M', Q) balance the charge in their crystal structures with their expected formal oxidation states, making them charge balanced.…”

“…As detailed later, we will use these criteria in designing our HT workflow for generating the initial crystal structures through prototype decoration. Although the crystal chemistries of these compounds have been characterized somewhat in detail [25][26][27][28][29][30][31][32][33], their properties have remained largely unexplored. Recently, it was shown experimentally [34] and theoretically [34][35][36][37] that many known semiconducting compounds in this crystal family exhibit ultralow κ l .…”