Materials Data on YbCuPbSe3 by Materials Project

Abstract

YbCuPbSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb3+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with two equivalent YbSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Yb–Se bond distances ranging from 2.91–2.93 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent YbSe6 octahedra. There are three shorter (2.45 Å) and one longer (2.47 Å) Cu–Se bond lengths. Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.04–3.71 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Yb3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Yb3+, one Cu1+, and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Yb3+, one Cu1+, and three equivalent Pb2+ atoms.