Materials Data on Pb4Se3S by Materials Project

Abstract

Pb4Se3S is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five Se2- and one S2- atom to form a mixture of corner and edge-sharing PbSe5S octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (3.08 Å) and one longer (3.14 Å) Pb–Se bond lengths. The Pb–S bond length is 3.05 Å. In the second Pb2+ site, Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with six PbSe6 octahedra and edges with twelve PbSe5S octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.08 Å) and two longer (3.10 Å) Pb–Se bond lengths. In the third Pb2+ site, Pb2+ is bonded to two equivalent Se2- and four equivalent S2- atoms to form PbSe2S4 octahedra that share corners with six PbSe6 octahedra and edges with twelve PbSe5S octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pb–Se bond lengths are 3.09 Å. All Pb–S bond lengths are 3.08 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Pb2+ atoms to form SePb6 octahedra that share corners with six equivalent SePb6 octahedra, edges with four equivalent SPb6 octahedra, and edges with eight SePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se2- site, Se2- is bonded to six Pb2+ atoms to form SePb6 octahedra that share corners with two equivalent SPb6 octahedra, corners with four equivalent SePb6 octahedra, and edges with twelve SePb6 octahedra. The corner-sharing octahedral tilt angles are 0°. S2- is bonded to six Pb2+ atoms to form SPb6 octahedra that share corners with two equivalent SePb6 octahedra, corners with four equivalent SPb6 octahedra, edges with four equivalent SPb6 octahedra, and edges with eight equivalent SePb6 octahedra. The corner-sharing octahedral tilt angles are 0°.