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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm(GdS2)2 by Materials Project

Sm(GdS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Gd3+ is bonded to eight equivalent S2- atoms to form distorted GdS8 hexagonal bipyramids that share corners with four equivalent GdS8 hexagonal bipyramids, corners with four equivalent SmS8 hexagonal bipyramids, edges with four equivalent GdS8 hexagonal bipyramids, faces with four equivalent GdS8 hexagonal bipyramids, and faces with four equivalent SmS8 hexagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.83–3.02 Å. Sm2+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with eight equivalent GdS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, and faces with eight equivalent GdS8 hexagonal bipyramids. There are four shorter (2.85 Å) and four longer (3.01 Å) Sm–S bond lengths. S2- is bonded to four equivalent Gd3+ and two equivalent Sm2+ atoms to form a mixture of distorted edge, face, and corner-sharing SSm2Gd4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGdS3 by Materials Project

GdSmS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded to seven S2- atoms to form distorted edge-sharing GdS7 pentagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.76–2.93 Å. Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.80–3.11 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Gd3+ and four equivalent Sm3+ atoms to form distorted SSm4Gd square pyramids that share corners with four equivalent SSm4Gd square pyramids, corners with nine SSm2Gd3 trigonal bipyramids, edges with four equivalent SSm4Gd square pyramids, edges with five SSm2Gd3 trigonal bipyramids, and a faceface with one SSm2Gd3 trigonal bipyramid. In the second S2- site, S2- is bonded to three equivalent Gd3+ and two equivalent Sm3+ atoms to form distorted SSm2Gd3 trigonal bipyramids that share corners with three equivalent SSm4Gd square pyramids, corners with eleven SSm2Gd3 trigonal bipyramids, edges with four equivalent SSm4Gd square pyramids, and edges with five SSm2Gd3 trigonal bipyramids. In the third S2- site, S2- is bonded to three equivalent Gd3+ and two equivalent Sm3+ atoms to form distorted SSm2Gd3 trigonal bipyramids that share corners with six equivalent SSm4Gd square pyramids, corners with seven equivalent SSm2Gd3 trigonal bipyramids, an edgeedge with one SSm4Gd square pyramid, edges with seven SSm2Gd3 trigonal bipyramids, and a faceface with one SSm4Gd square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4GdS5 by Materials Project

GdSm4S5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded to six S atoms to form GdS6 octahedra that share corners with two equivalent GdS6 octahedra, corners with four equivalent SmS6 octahedra, edges with two equivalent GdS6 octahedra, and edges with ten SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.87 Å) and four longer (2.88 Å) Gd–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 SmS6 octahedra, edges with four equivalent GdS6 octahedra, and edges with eight SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sm–S bond distances ranging from 2.87–2.93 Å. In the second Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with two equivalent GdS6 octahedra, corners with four SmS6 octahedra, an edgeedge with one GdS6 octahedra, and edges with eleven SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sm–S bond distances ranging from 2.87–2.96 Å. There are three inequivalent S sites. In the first S site, S is bonded to two equivalent Gd and four Sm atoms to form a mixture of edge and corner-sharing SSm4Gd2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. 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°. In the third S site, S is bonded to two equivalent Gd and four equivalent Sm atoms to form SSm4Gd2 octahedra that share corners with six SSm6 octahedra and edges with twelve SSm4Gd2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGdS2 by Materials Project

GdSmS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded to six equivalent S atoms to form GdS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with six equivalent GdS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Gd–S bond lengths are 2.80 Å. Sm is bonded to six equivalent S atoms to form SmS6 octahedra that share corners with six equivalent GdS6 octahedra, edges with six equivalent GdS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sm–S bond lengths are 2.84 Å. S is bonded to three equivalent Gd and three equivalent Sm atoms to form a mixture of edge and corner-sharing SSm3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗