Materials Data on PrSm3S4 by Materials Project

Abstract

Sm3PrS4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m 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 PrS6 octahedra, edges with three equivalent PrS6 octahedra, and edges with nine SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.83 Å) and three longer (2.85 Å) Sm–S bond lengths. In the second Sm site, Sm is bonded to six equivalent S atoms to form a mixture of edge and corner-sharing SmS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–S bond lengths are 2.85 Å. Pr is bonded to six equivalent S atoms to form PrS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with six equivalent SmS6 octahedra, and edges with six equivalent PrS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Pr–S bond lengths are 2.90 Å. There are two inequivalent S sites. In the first S site, S is bonded to three equivalent Sm and three equivalent Pr atoms to form a mixture of edge and corner-sharing SPr3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S site, S is bonded to six Sm atoms to form a mixture of edge and corner-sharing SSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.