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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Yb4SmS5 by Materials Project

Yb4SmS5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three equivalent SmS6 octahedra, edges with three equivalent SmS6 octahedra, and edges with nine YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.81 Å) and three longer (2.82 Å) Yb–S bond lengths. In the second Yb2+ site, Yb2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–S bond lengths are 2.83 Å. Sm2+ is bonded to six equivalent S2- atoms to form SmS6 octahedra that share corners with six equivalent YbS6 octahedra, edges with six equivalent YbS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sm–S bond lengths are 2.85 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Yb2+ atoms to form a mixture of edge and corner-sharing SYb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to six equivalent Yb2+ atoms to form a mixture of edge and corner-sharing SYb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to three equivalent Yb2+ and three equivalent Sm2+ atoms to form a mixture of edge and corner-sharing SYb3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4SmS5 by Materials Project

Yb4SmS5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six YbS6 octahedra, edges with four equivalent SmS6 octahedra, and edges with eight YbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.82 Å) and one longer (2.86 Å) Yb–S bond lengths. In the second Yb2+ site, Yb2+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one SmS6 octahedra, corners with five YbS6 octahedra, and edges with twelve YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.82 Å) and two longer (2.84 Å) Yb–S bond lengths. Sm2+ is bonded to six S2- atoms to form SmS6 octahedra that share corners with two equivalent YbS6 octahedra, corners with four equivalent SmS6 octahedra, edges with four equivalent SmS6 octahedra, and edges with eight equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.82 Å) and two longer (2.85 Å) Sm–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five Yb2+ and one Sm2+ atom to form a mixture of edge and corner-sharing SYb5Sm octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Yb2+ and four equivalent Sm2+ atoms to form SYb2Sm4 octahedra that share corners with six SYb2Sm4 octahedra and edges with twelve SYb5Sm octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to six Yb2+ atoms to form a mixture of edge and corner-sharing SYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth S2- site, S2- is bonded to six Yb2+ atoms to form a mixture of edge and corner-sharing SYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The S–Yb bond length is 2.82 Å.

36 MATERIALS SCIENCE↗