Materials Data on SrTh(PS4)2 by Materials Project

Abstract

SrTh(PS4)2 is Zircon-derived structured and crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Sr2+ is bonded to eight S2- atoms to form distorted SrS8 hexagonal bipyramids that share edges with two equivalent SrS8 hexagonal bipyramids and edges with four equivalent PS4 tetrahedra. There are four shorter (3.13 Å) and four longer (3.18 Å) Sr–S bond lengths. Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.85 Å) and four longer (3.01 Å) Th–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent SrS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.01–2.08 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Th4+ 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 Th4+, and one P5+ atom.