Materials Data on NdP2(HO4)2 by Materials Project

Abstract

NdP2(HO3)2O2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four oxygen molecules and two NdP2(HO3)2 sheets oriented in the (0, 0, 1) direction. In each NdP2(HO3)2 sheet, Nd is bonded to seven O atoms to form distorted NdO7 pentagonal bipyramids that share corners with five PHO3 tetrahedra, edges with two equivalent NdO7 pentagonal bipyramids, and an edgeedge with one PHO3 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.34–2.59 Å. There are two inequivalent P sites. In the first P site, P is bonded to one H and three O atoms to form distorted PHO3 tetrahedra that share corners with two equivalent NdO7 pentagonal bipyramids. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded to one H and three O atoms to form distorted PHO3 tetrahedra that share corners with three equivalent NdO7 pentagonal bipyramids and an edgeedge with one NdO7 pentagonal bipyramid. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one P atom. In the second H site, H is bonded in a single-bond geometry to one P atom. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Nd and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Nd and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom.