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DOE OSTI2020

Materials Data on Ce(SmS2)2 by Materials Project

Ce(SmS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sm+2.50+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with four equivalent SmS8 hexagonal bipyramids, corners with four equivalent CeS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, faces with four equivalent SmS8 hexagonal bipyramids, and faces with four equivalent CeS8 hexagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.86–3.06 Å. Ce3+ is bonded to eight equivalent S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with eight equivalent SmS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, and faces with eight equivalent SmS8 hexagonal bipyramids. There are four shorter (2.88 Å) and four longer (3.05 Å) Ce–S bond lengths. S2- is bonded to four equivalent Sm+2.50+ and two equivalent Ce3+ atoms to form a mixture of distorted edge, face, and corner-sharing SCe2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 16–50°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ce2SmS4 by Materials Project

SmCe2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sm2+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with eight equivalent CeS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, and faces with eight equivalent CeS8 hexagonal bipyramids. There are four shorter (2.86 Å) and four longer (3.02 Å) Sm–S bond lengths. Ce3+ is bonded to eight equivalent S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with four equivalent SmS8 hexagonal bipyramids, corners with four equivalent CeS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, faces with four equivalent SmS8 hexagonal bipyramids, and faces with four equivalent CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.87–3.04 Å. S2- is bonded to two equivalent Sm2+ and four equivalent Ce3+ atoms to form a mixture of distorted face, edge, and corner-sharing SCe4Sm2 octahedra. The corner-sharing octahedra tilt angles range from 16–50°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CeSm3S4 by Materials Project

Sm3CeS4 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 CeS6 octahedra, edges with three equivalent CeS6 octahedra, and edges with nine SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sm–S bond distances ranging from 2.82–2.85 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 CeS6 octahedra, and edges with eight SmS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.83 Å) and four longer (2.84 Å) Sm–S bond lengths. Ce is bonded to six S atoms to form CeS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with two equivalent CeS6 octahedra, and edges with ten SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.83 Å) and four longer (2.84 Å) Ce–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded to four Sm and two equivalent Ce atoms to form a mixture of edge and corner-sharing SCe2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S site, S is bonded to five Sm and one Ce atom to form a mixture of edge and corner-sharing SCeSm5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗