Materials Data on Cs2U6Pd4S17 by Materials Project

Abstract

Cs2U6Pd4S17 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.39–3.70 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of U–S bond distances ranging from 2.66–2.80 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.72 Å) and four longer (2.95 Å) U–S bond lengths. Pd2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.37 Å) and two longer (2.40 Å) Pd–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cs1+, two U4+, and one Pd2+ atom to form a mixture of distorted edge and corner-sharing SCsU2Pd trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Cs1+, three U4+, and one Pd2+ atom. In the third S2- site, S2- is bonded in a distorted square co-planar geometry to two equivalent Cs1+ and four equivalent U4+ atoms.