Materials Data on U(PS3)4 by Materials Project

Abstract

U(PS3)4 is I4/mcm-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.84 Å) and four longer (2.88 Å) U–S bond lengths. P5+ is bonded to four S2- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.15 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one U4+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to two equivalent P5+ atoms. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one U4+ and one P5+ atom.