Materials Data on K2U(PdS2)3 by Materials Project

Abstract

K2U(PdS2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (3.21 Å) and four longer (3.22 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of K–S bond distances ranging from 3.60–3.80 Å. U4+ is bonded in a distorted pentagonal pyramidal geometry to six S2- atoms. There are four shorter (2.65 Å) and two longer (2.66 Å) U–S bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four S2- atoms. All Pd–S bond lengths are 2.41 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, one U4+, and two Pd2+ atoms. In the second S2- site, S2- is bonded to three K1+, one U4+, and two equivalent Pd2+ atoms to form a mixture of distorted edge, corner, and face-sharing SK3UPd2 octahedra. The corner-sharing octahedra tilt angles range from 27–75°.