Materials Data on Rb2U(PdS2)3 by Materials Project

Abstract

Rb2U(PdS2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (3.33 Å) and four longer (3.34 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.74–3.80 Å. U4+ is bonded in a distorted pentagonal pyramidal geometry to six S2- atoms. There are four shorter (2.68 Å) and two longer (2.70 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. There are two shorter (2.38 Å) and two longer (2.39 Å) Pd–S bond lengths. 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 2.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+, one U4+, and two Pd2+ atoms. In the second S2- site, S2- is bonded to three Rb1+, one U4+, and two equivalent Pd2+ atoms to form a mixture of distorted edge, corner, and face-sharing SRb3UPd2 octahedra. The corner-sharing octahedra tilt angles range from 27–79°.