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 seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with two equivalent YbS5 square pyramids, edges with four equivalent YbS7 pentagonal bipyramids, and edges with two equivalent YbS5 square pyramids. There are a spread of Yb–S bond distances ranging from 2.76–3.24 Å. In the second Yb3+ site, Yb3+ is bonded to five S2- atoms to form YbS5 square pyramids that share corners with two equivalent YbS7 pentagonal bipyramids, edges with two equivalent YbS7 pentagonal bipyramids, and edges with two equivalent YbS5 square pyramids. There are a spread of Yb–S bond distances ranging from 2.68–2.92 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.59 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Yb3+ and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Yb3+, two equivalent Pb2+, and one S2- atom. The S–S bond length is 2.14 Å. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Yb3+ and two equivalent Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Yb3+, two equivalent Pb2+, and one S2- atom.