Materials Data on SnPb4S5 by Materials Project

Abstract

Pb4SnS5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with six PbS6 octahedra, edges with four equivalent SnS6 octahedra, and edges with eight PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Pb–S bond distances ranging from 2.98–3.03 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share a cornercorner with one SnS6 octahedra, corners with five PbS6 octahedra, and edges with twelve PbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Pb–S bond distances ranging from 2.98–3.04 Å. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with six PbS6 octahedra, edges with four equivalent SnS6 octahedra, and edges with eight PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Pb–S bond distances ranging from 2.98–3.03 Å. Sn2+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with four equivalent SnS6 octahedra, edges with four equivalent SnS6 octahedra, and edges with eight PbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.97 Å) and four longer (2.98 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two Pb2+ and four equivalent Sn2+ atoms to form a mixture of edge and corner-sharing SSn4Pb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to six Pb2+ atoms to form SPb6 octahedra that share corners with six SSn4Pb2 octahedra and edges with twelve SPb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to five Pb2+ and one Sn2+ atom to form SSnPb5 octahedra that share corners with six SPb6 octahedra and edges with twelve SSn4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.