Materials Data on Er2PbSe4 by Materials Project

Abstract

Er2PbSe4 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 Se2- atoms to form a mixture of edge and corner-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Er–Se bond distances ranging from 2.82–2.90 Å. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Er–Se bond distances ranging from 2.80–2.87 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.17–3.48 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Er3+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Er3+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Er3+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Er3+ and two equivalent Pb2+ atoms.