Materials Data on KCe2CuSe6 by Materials Project

Abstract

KCuCe2Se6 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.47 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.94–3.10 Å. In the second Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.94–3.15 Å. Cu3+ is bonded in a tetrahedral geometry to four Se2- atoms. All Cu–Se bond lengths are 2.39 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ce4+ and one Cu3+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Ce4+, and two Se2- atoms. There are one shorter (2.57 Å) and one longer (2.81 Å) Se–Se bond lengths. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Ce4+, one Cu3+, and one Se2- atom.