Materials Data on Sm3HoS4 by Materials Project

Abstract

HoSm3S4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho is bonded to six equivalent S atoms to form HoS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with six equivalent HoS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ho–S bond lengths are 2.75 Å. 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 HoS6 octahedra, corners with three equivalent SmS6 octahedra, edges with three equivalent HoS6 octahedra, and edges with nine SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.82 Å) and three longer (2.86 Å) Sm–S bond lengths. In the second Sm site, Sm is bonded to six equivalent S atoms to form a mixture of corner and edge-sharing SmS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–S bond lengths are 2.82 Å. There are two inequivalent S sites. In the first S site, S is bonded to three equivalent Ho and three equivalent Sm atoms to form a mixture of corner and edge-sharing SSm3Ho3 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 corner and edge-sharing SSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.