Materials Data on Sr3PbS4 by Materials Project

Abstract

Sr3PbS4 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six S2- atoms to form SrS6 octahedra that share corners with six equivalent SrS6 octahedra, edges with four equivalent PbS6 octahedra, and edges with eight SrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sr–S bond distances ranging from 3.02–3.04 Å. In the second Sr2+ site, Sr2+ is bonded to six S2- atoms to form SrS6 octahedra that share corners with two equivalent SrS6 octahedra, corners with four equivalent PbS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with ten SrS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.02 Å) and two longer (3.03 Å) Sr–S bond lengths. Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with four equivalent SrS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with ten SrS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.03 Å) and four longer (3.04 Å) Pb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Sr2+ atoms to form a mixture of edge and corner-sharing SSr6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four Sr2+ and two equivalent Pb2+ atoms to form SSr4Pb2 octahedra that share corners with six equivalent SSr4Pb2 octahedra and edges with twelve SSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third S2- site, S2- is bonded to four equivalent Sr2+ and two equivalent Pb2+ atoms to form a mixture of edge and corner-sharing SSr4Pb2 octahedra. The corner-sharing octahedral tilt angles are 0°.