Materials Data on Pu2US5 by Materials Project

Abstract

Pu2US5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pu3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pu–S bond distances ranging from 2.75–2.93 Å. U4+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of U–S bond distances ranging from 2.61–2.78 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Pu3+ and two equivalent U4+ atoms. In the second S2- site, S2- is bonded to four equivalent Pu3+ and one U4+ atom to form a mixture of distorted corner and edge-sharing SPu4U trigonal bipyramids. In the third S2- site, S2- is bonded to four equivalent Pu3+ and one U4+ atom to form a mixture of corner, edge, and face-sharing SPu4U square pyramids. In the fourth S2- site, S2- is bonded to four equivalent Pu3+ and one U4+ atom to form a mixture of distorted corner, edge, and face-sharing SPu4U square pyramids.