Materials Data on Sr2SO by Materials Project

Abstract

Sr2SO is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to two equivalent S2- and four equivalent O2- atoms to form a mixture of edge and corner-sharing SrS2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Sr–S bond lengths are 2.86 Å. All Sr–O bond lengths are 2.86 Å. In the second Sr2+ site, Sr2+ is bonded to four equivalent S2- and two equivalent O2- atoms to form SrS4O2 octahedra that share corners with six equivalent SrS4O2 octahedra and edges with twelve SrS2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–S bond lengths are 2.86 Å. Both Sr–O bond lengths are 2.86 Å. S2- is bonded to six Sr2+ atoms to form SSr6 octahedra that share corners with six equivalent SSr6 octahedra, edges with four equivalent SSr6 octahedra, and edges with eight equivalent OSr6 octahedra. The corner-sharing octahedral tilt angles are 0°. O2- is bonded to six Sr2+ atoms to form OSr6 octahedra that share corners with six equivalent OSr6 octahedra, edges with four equivalent OSr6 octahedra, and edges with eight equivalent SSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.