Materials Data on U3(PS4)4 by Materials Project

Abstract

U3(PS4)4 crystallizes in the tetragonal I-4c2 space group. The structure is three-dimensional. there are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to eight S2- atoms to form distorted US8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (2.77 Å) and four longer (3.01 Å) U–S bond lengths. In the second U4+ site, U4+ is bonded to eight S2- atoms to form distorted US8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (2.81 Å) and four longer (2.92 Å) U–S bond lengths. In the third U4+ site, U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.85 Å) and four longer (2.94 Å) U–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two US8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.03–2.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two U4+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one U4+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two U4+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one U4+ and one P5+ atom.