Materials Data on SrU(PS4)2 by Materials Project

SrU(PS4)2 is Zircon-derived structured and crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Sr2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (3.11 Å) and four longer (3.24 Å) Sr–S bond lengths. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.77 Å) and four longer (2.97 Å) U–S bond lengths. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent U4+ and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Sr2+, one U4+, and one P5+ atom.