Results for “Dy-S-Sm” | Engineering Papers

DOE OSTI2020

Materials Data on Sm(DyS2)2 by Materials Project

Sm(DyS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Dy3+ is bonded to eight equivalent S2- atoms to form distorted DyS8 hexagonal bipyramids that share corners with four equivalent DyS8 hexagonal bipyramids, corners with four equivalent SmS8 hexagonal bipyramids, edges with four equivalent DyS8 hexagonal bipyramids, faces with four equivalent DyS8 hexagonal bipyramids, and faces with four equivalent SmS8 hexagonal bipyramids. There are a spread of Dy–S bond distances ranging from 2.77–3.01 Å. Sm2+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with eight equivalent DyS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, and faces with eight equivalent DyS8 hexagonal bipyramids. There are four shorter (2.83 Å) and four longer (3.00 Å) Sm–S bond lengths. S2- is bonded to four equivalent Dy3+ and two equivalent Sm2+ atoms to form a mixture of distorted edge, face, and corner-sharing SSm2Dy4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sm3DyS4 by Materials Project

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°.

36 MATERIALS SCIENCE↗