Materials Data on CeP2(HO4)2 by Materials Project

Abstract

CeP2(HO3)2O2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two CeP2(HO3)2 sheets oriented in the (0, 0, 1) direction. In each CeP2(HO3)2 sheet, Ce4+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share corners with five PHO3 tetrahedra, edges with two equivalent CeO7 pentagonal bipyramids, and an edgeedge with one PHO3 tetrahedra. There are a spread of Ce–O bond distances ranging from 2.16–2.57 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent CeO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There is one shorter (1.49 Å) and two longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent CeO7 pentagonal bipyramids and an edgeedge with one CeO7 pentagonal bipyramid. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.