Materials Data on Sm3DyS4 by Materials Project

Abstract

DySm3S4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Dy is bonded to six S atoms to form DyS6 octahedra that share corners with two equivalent DyS6 octahedra, corners with four equivalent SmS6 octahedra, edges with two equivalent DyS6 octahedra, and edges with ten SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.77 Å) and two longer (2.83 Å) Dy–S bond lengths. 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 six equivalent SmS6 octahedra, edges with four equivalent DyS6 octahedra, and edges with eight SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.80 Å) and four longer (2.83 Å) Sm–S bond lengths. In the second Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with two equivalent SmS6 octahedra, corners with four equivalent DyS6 octahedra, edges with two equivalent DyS6 octahedra, and edges with ten SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.83 Å) and four longer (2.86 Å) Sm–S bond lengths. There are three inequivalent S sites. In the first 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°. In the second S site, S is bonded to two equivalent Dy and four Sm atoms to form SSm4Dy2 octahedra that share corners with six equivalent SSm4Dy2 octahedra and edges with twelve SSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third S site, S is bonded to two equivalent Dy and four equivalent Sm atoms to form a mixture of edge and corner-sharing SSm4Dy2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.