Materials Data on Ba2US6 by Materials Project

Abstract

Ba2US6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten S+1.33- atoms. There are a spread of Ba–S bond distances ranging from 3.25–3.71 Å. U4+ is bonded to eight S+1.33- atoms to form distorted corner-sharing US8 hexagonal bipyramids. There are four shorter (2.75 Å) and four longer (2.83 Å) U–S bond lengths. There are two inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one U4+, and one S+1.33- atom. The S–S bond length is 2.09 Å. In the second S+1.33- site, S+1.33- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and two equivalent U4+ atoms.