Materials Data on Sm3YS4 by Materials Project
Sm3YS4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with three equivalent SmS6 octahedra, corners with three equivalent YS6 octahedra, edges with three equivalent YS6 octahedra, and edges with nine SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sm–S bond distances ranging from 2.82–2.86 Å. In the second Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with four equivalent YS6 octahedra, and edges with eight SmS6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are four shorter (2.82 Å) and two longer (2.83 Å) Sm–S bond lengths. Y is bonded to six S atoms to form YS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with two equivalent YS6 octahedra, and edges with ten SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.77 Å) and four longer (2.78 Å) Y–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded to four Sm and two equivalent Y atoms to form a mixture of edge and corner-sharing SSm4Y2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second S site, S is bonded to five Sm and one Y atom to form a mixture of edge and corner-sharing SSm5Y octahedra. The corner-sharing octahedra tilt angles range from 0–3°.