Materials Data on PrC2ClO7 by Materials Project

Abstract

PrC2O7Cl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two PrC2O7Cl sheets oriented in the (0, 1, 0) direction. Pr is bonded in a 9-coordinate geometry to eight O and one Cl atom. There are a spread of Pr–O bond distances ranging from 2.35–2.93 Å. The Pr–Cl bond length is 2.81 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Pr atom. In the second O site, O is bonded in a single-bond geometry to one Pr atom. In the third O site, O is bonded in a single-bond geometry to one Pr atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Pr and one C atom. In the fifth O site, O is bonded in a single-bond geometry to one Pr and one C atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one C atom. In the seventh O site, O is bonded in a single-bond geometry to one Pr and one C atom. Cl is bonded in a distorted single-bond geometry to one Pr atom.