Materials Data on Yb2PbS4 by Materials Project

Abstract

Yb2PbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four equivalent PbS5 square pyramids, edges with four equivalent YbS6 octahedra, and edges with three equivalent PbS5 square pyramids. There are a spread of Yb–S bond distances ranging from 2.72–2.92 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.74–3.19 Å. Pb2+ is bonded to five S2- atoms to form PbS5 square pyramids that share corners with four equivalent YbS6 octahedra, edges with three equivalent YbS6 octahedra, and edges with two equivalent PbS5 square pyramids. The corner-sharing octahedra tilt angles range from 10–60°. There are a spread of Pb–S bond distances ranging from 2.63–2.97 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Yb3+ and two equivalent Pb2+ atoms to form distorted SYb4Pb2 octahedra that share corners with three equivalent SYb3Pb trigonal pyramids, edges with four equivalent SYb4Pb2 octahedra, and edges with three equivalent SYb3Pb trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Yb3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Yb3+ and two equivalent S2- atoms. Both S–S bond lengths are 2.29 Å. In the fourth S2- site, S2- is bonded to three Yb3+ and one Pb2+ atom to form distorted SYb3Pb trigonal pyramids that share corners with three equivalent SYb4Pb2 octahedra, corners with two equivalent SYb3Pb trigonal pyramids, and edges with three equivalent SYb4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 6–19°.