Materials Data on CeP3O14 by Materials Project

Abstract

Ce(PO4)3O2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and four Ce(PO4)3 clusters. In each Ce(PO4)3 cluster, Ce is bonded in a 1-coordinate geometry to five O atoms. There are a spread of Ce–O bond distances ranging from 1.82–2.62 Å. There are three inequivalent P sites. In the first P site, P is bonded in a water-like geometry to two O atoms. There is one shorter (1.49 Å) and one longer (1.68 Å) P–O bond length. In the second P site, P is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.50 Å) and one longer (1.64 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.50–1.72 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.37 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ce and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ce and one O atom. The O–O bond length is 1.29 Å. In the eighth O site, O is bonded in a single-bond geometry to one Ce atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one P and one O atom. In the twelfth O site, O is bonded in an L-shaped geometry to one Ce and one O atom.