Materials Data on Pr4PClO8 by Materials Project

Abstract

Pr4PO8Cl crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.36–2.63 Å. The Pr–Cl bond length is 3.32 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.37–2.66 Å. The Pr–Cl bond length is 3.38 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of distorted corner and edge-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+, one P5+, and two equivalent Cl1- atoms. There are one shorter (3.04 Å) and one longer (3.58 Å) O–Cl bond lengths. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+, one P5+, and one Cl1- atom. The O–Cl bond length is 3.39 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+, one P5+, and two equivalent Cl1- atoms. There are one shorter (3.02 Å) and one longer (3.61 Å) O–Cl bond lengths. Cl1- is bonded in a 10-coordinate geometry to four Pr3+ and six O2- atoms.