Materials Data on KCuPdSe5 by Materials Project

Abstract

KPdCuSe5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se+0.80- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.74 Å. Pd2+ is bonded in a square co-planar geometry to four Se+0.80- atoms. All Pd–Se bond lengths are 2.50 Å. Cu1+ is bonded in a tetrahedral geometry to four Se+0.80- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.50 Å. There are four inequivalent Se+0.80- sites. In the first Se+0.80- site, Se+0.80- is bonded to two equivalent Pd2+, one Cu1+, and one Se+0.80- atom to form distorted corner-sharing SeCuPd2Se tetrahedra. The Se–Se bond length is 2.39 Å. In the second Se+0.80- site, Se+0.80- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Se+0.80- atom. In the third Se+0.80- site, Se+0.80- is bonded in a 1-coordinate geometry to one K1+, one Cu1+, and two equivalent Se+0.80- atoms. Both Se–Se bond lengths are 2.46 Å. In the fourth Se+0.80- site, Se+0.80- is bonded in a 2-coordinate geometry to two equivalent K1+, one Pd2+, one Cu1+, and one Se+0.80- atom.