Materials Data on Cu2Pd3Se4 by Materials Project

Abstract

Cu2Pd3Se4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are a spread of Pd–Se bond distances ranging from 2.48–2.53 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.52 Å) and two longer (2.53 Å) Pd–Se bond lengths. Cu1+ is bonded in a 2-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.45–2.88 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Pd2+ and one Cu1+ atom to form distorted corner-sharing SeCuPd3 tetrahedra. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Pd2+ and three equivalent Cu1+ atoms.