Materials Data on Er2PbS4 by Materials Project

Abstract

Er2PbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Er–S bond distances ranging from 2.70–2.77 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Er–S bond distances ranging from 2.68–2.75 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.08–3.33 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Er3+ and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Er3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Er3+ and two equivalent Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Er3+ and two equivalent Pb2+ atoms.