Materials Data on Sm2SbS by Materials Project

Abstract

Sm2SbS is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm+2.50+ sites. In the first Sm+2.50+ site, Sm+2.50+ is bonded to two equivalent Sb3- and four equivalent S2- atoms to form a mixture of edge and corner-sharing SmSb2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Sm–Sb bond lengths are 3.02 Å. All Sm–S bond lengths are 3.02 Å. In the second Sm+2.50+ site, Sm+2.50+ is bonded to four equivalent Sb3- and two equivalent S2- atoms to form SmSb4S2 octahedra that share corners with six equivalent SmSb4S2 octahedra and edges with twelve SmSb2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Sb bond lengths are 3.02 Å. Both Sm–S bond lengths are 3.02 Å. Sb3- is bonded to six Sm+2.50+ atoms to form SbSm6 octahedra that share corners with six equivalent SbSm6 octahedra, edges with four equivalent SbSm6 octahedra, and edges with eight equivalent SSm6 octahedra. The corner-sharing octahedral tilt angles are 0°. S2- is bonded to six Sm+2.50+ atoms to form SSm6 octahedra that share corners with six equivalent SSm6 octahedra, edges with four equivalent SSm6 octahedra, and edges with eight equivalent SbSm6 octahedra. The corner-sharing octahedral tilt angles are 0°.