Materials Data on CsPr(SO4)2 by Materials Project

Abstract

CsPr(SO4)2 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to fourteen O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.68 Å. Pr3+ is bonded to eight O2- atoms to form distorted PrO8 hexagonal bipyramids that share corners with four equivalent SO4 tetrahedra and edges with two equivalent SO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.50–2.56 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PrO8 hexagonal bipyramids and an edgeedge with one PrO8 hexagonal bipyramid. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Pr3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Pr3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Pr3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Pr3+, and one S6+ atom.