Materials Data on Cs2U(PdSe2)3 by Materials Project

Abstract

Cs2U(PdSe2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. All Cs–Se bond lengths are 3.57 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.90–4.12 Å. U4+ is bonded in a distorted pentagonal pyramidal geometry to six Se2- atoms. There are four shorter (2.82 Å) and two longer (2.85 Å) U–Se bond lengths. 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 two shorter (2.51 Å) and two longer (2.52 Å) Pd–Se bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cs1+, one U4+, and two equivalent Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCs3UPd2 octahedra. The corner-sharing octahedra tilt angles range from 27–83°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+, one U4+, and two Pd2+ atoms.