Materials Data on Lu2PbSe4 by Materials Project

Abstract

Lu2PbSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Lu–Se bond distances ranging from 2.79–2.86 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Lu–Se bond distances ranging from 2.76–2.86 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.20–3.47 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Lu3+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Lu3+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Lu3+ and two equivalent Pb2+ atoms.