Materials Data on Sm4S3N2 by Materials Project

Abstract

Sm4N2S3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to three equivalent N3- and three S2- atoms. There are one shorter (2.31 Å) and two longer (2.39 Å) Sm–N bond lengths. There are one shorter (2.97 Å) and two longer (3.00 Å) Sm–S bond lengths. In the second Sm3+ site, Sm3+ is bonded to one N3- and five S2- atoms to form a mixture of distorted edge and corner-sharing SmS5N octahedra. The corner-sharing octahedral tilt angles are 0°. The Sm–N bond length is 2.22 Å. There are a spread of Sm–S bond distances ranging from 2.79–3.13 Å. N3- is bonded to four Sm3+ atoms to form NSm4 tetrahedra that share a cornercorner with one SSm6 octahedra, corners with seven equivalent SSm5 square pyramids, corners with two equivalent NSm4 tetrahedra, edges with two equivalent SSm6 octahedra, an edgeedge with one SSm5 square pyramid, and edges with two equivalent NSm4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Sm3+ atoms to form SSm6 octahedra that share corners with four equivalent SSm5 square pyramids, corners with two equivalent NSm4 tetrahedra, edges with two equivalent SSm6 octahedra, edges with six equivalent SSm5 square pyramids, and edges with four equivalent NSm4 tetrahedra. In the second S2- site, S2- is bonded to five Sm3+ atoms to form SSm5 square pyramids that share corners with two equivalent SSm6 octahedra, corners with seven equivalent NSm4 tetrahedra, edges with three equivalent SSm6 octahedra, edges with four equivalent SSm5 square pyramids, and an edgeedge with one NSm4 tetrahedra. The corner-sharing octahedral tilt angles are 11°.