Materials Data on Sr2SmS3 by Materials Project
Sr2SmS3 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one Sr2SmS3 sheet oriented in the (0, 0, 1) direction. Sr2+ is bonded in a single-bond geometry to five S2- atoms. There are one shorter (2.89 Å) and four longer (2.92 Å) Sr–S bond lengths. Sm2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SmS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–S bond lengths are 2.92 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Sr2+ and one Sm2+ atom to form SSr4Sm square pyramids that share corners with five equivalent SSr4Sm square pyramids, edges with four equivalent SSr2Sm4 octahedra, and edges with four equivalent SSr4Sm square pyramids. In the second S2- site, S2- is bonded to two equivalent Sr2+ and four equivalent Sm2+ atoms to form SSr2Sm4 octahedra that share corners with four equivalent SSr2Sm4 octahedra, edges with four equivalent SSr2Sm4 octahedra, and edges with eight equivalent SSr4Sm square pyramids. The corner-sharing octahedral tilt angles are 0°.