Inorganic Chalcogenides: From Zero‐Dimensional Clusters to Three‐Dimensional Frameworks

Stability and synthesis across barium tin sulfide material space

“…[14][15][16] Additional Ba-Sn-S crystal structures have been computationally predicted as thermodynamically stable or metastablesuch as Ba 7 Sn 3 S 13 (Pnma), Ba 3 SnS 5 (I4/mcm), and BaSn 3 S 4 (P1m1)but to our knowledge these have yet to be synthesized or characterized. 17,18 In addition to the quantity of unique ordered phases, another compelling aspect of the Ba-Sn-S system is the large unit cells of synthesized and predicted thermodynamically stable structures; notably, Ba 8 Sn 4 S 15 (Pca2 1 ) has 216 atoms in its crystal structure, yet is thermodynamically stable (for reference, only 0.1% of compounds on the Materials Project that lie on the convex hull have over 200 atoms). We suspect that these features are due to the diverse bonding preferences of Ba, Sn, and S atoms, which can result in structures with high coordination numbers.…”

“…14–16 Additional Ba–Sn–S crystal structures have been computationally predicted as thermodynamically stable or metastable – such as Ba 7 Sn 3 S 13 ( Pnma ), Ba 3 SnS 5 ( I 4/ mcm ), and BaSn 3 S 4 ( P 1 m 1) – but to our knowledge these have yet to be synthesized or characterized. 17,18…”