Materials Data on U3S5 by Materials Project

Abstract

U3S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent U+3.33+ sites. In the first U+3.33+ site, U+3.33+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.64–2.82 Å. In the second U+3.33+ site, U+3.33+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.77–2.97 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five U+3.33+ atoms to form distorted SU5 trigonal bipyramids that share corners with six SU5 square pyramids, corners with four equivalent SU5 trigonal bipyramids, corners with four equivalent SU4 trigonal pyramids, edges with six SU5 square pyramids, and edges with four equivalent SU4 trigonal pyramids. In the second S2- site, S2- is bonded to five U+3.33+ atoms to form SU5 square pyramids that share corners with four equivalent SU5 square pyramids, corners with five equivalent SU5 trigonal bipyramids, corners with eight equivalent SU4 trigonal pyramids, edges with three SU5 square pyramids, edges with two equivalent SU5 trigonal bipyramids, edges with two equivalent SU4 trigonal pyramids, and a faceface with one SU5 square pyramid. In the third S2- site, S2- is bonded to five U+3.33+ atoms to form distorted SU5 square pyramids that share corners with eight SU5 square pyramids, a cornercorner with one SU5 trigonal bipyramid, corners with four equivalent SU4 trigonal pyramids, an edgeedge with one SU5 square pyramid, edges with four equivalent SU5 trigonal bipyramids, edges with four equivalent SU4 trigonal pyramids, and a faceface with one SU5 square pyramid. In the fourth S2- site, S2- is bonded to four U+3.33+ atoms to form distorted SU4 trigonal pyramids that share corners with six SU5 square pyramids, corners with two equivalent SU5 trigonal bipyramids, corners with six equivalent SU4 trigonal pyramids, edges with three SU5 square pyramids, edges with two equivalent SU5 trigonal bipyramids, and an edgeedge with one SU4 trigonal pyramid.