Materials Data on KZrCuSe3 by Materials Project

Abstract

KCuZrSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.34–3.65 Å. Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with two equivalent ZrSe6 octahedra, edges with two equivalent ZrSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are four shorter (2.73 Å) and two longer (2.76 Å) Zr–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 ZrSe6 octahedra. There are two shorter (2.42 Å) and two longer (2.46 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Zr4+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Zr4+, and two equivalent Cu1+ atoms.