Materials Data on SrTiS3 by Materials Project

Abstract

SrTiS3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent S2- atoms to form SrS12 cuboctahedra that share corners with six equivalent SrS12 cuboctahedra, corners with six equivalent TiS6 octahedra, faces with eight equivalent SrS12 cuboctahedra, and faces with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are six shorter (3.31 Å) and six longer (3.46 Å) Sr–S bond lengths. Ti4+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent SrS12 cuboctahedra, faces with six equivalent SrS12 cuboctahedra, and faces with two equivalent TiS6 octahedra. All Ti–S bond lengths are 2.43 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms.