Materials Data on CsLiU(PS4)2 by Materials Project

CsLiU(PS4)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 4.23 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.60 Å) and three longer (3.61 Å) Cs–S bond lengths. Li1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.60–3.23 Å. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.76–2.92 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, one Li1+, one U4+, and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+, one U4+, and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Cs1+, one U4+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to one Li1+, one U4+, and one P5+ atom.