Materials Data on CsPr(SO6)2 by Materials Project

Abstract

CsPr(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.50 Å. Pr is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.43–3.18 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Pr and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Cs, one Pr, and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Pr and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cs and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one Pr atom. In the eighth O site, O is bonded in a distorted linear geometry to one Pr and one S atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Cs and one Pr atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs, one Pr, and one S atom. In the eleventh O site, O is bonded in a water-like geometry to one Cs and one O atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs, one Pr, and one S atom.