Materials Data on YbCuPbSe3 by Materials Project

Abstract

YbCuPbSe3 crystallizes in the orthorhombic Cmcm 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 42°. There are two shorter (2.89 Å) and four longer (2.93 Å) Yb–Se bond lengths. 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 two shorter (2.45 Å) and two longer (2.46 Å) Cu–Se bond lengths. Pb2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are four shorter (3.06 Å) and two longer (3.26 Å) Pb–Se bond lengths. There are two 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.