Materials Data on Nd(PO5)2 by Materials Project

Abstract

Nd(PO5)2 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Nd is bonded to eight O atoms to form distorted NdO8 hexagonal bipyramids that share corners with four equivalent PO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.36–2.54 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NdO8 hexagonal bipyramids and an edgeedge with one PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.65 Å) P–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Nd and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in an L-shaped geometry to two equivalent P atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one P atom. In the fourth O site, O is bonded in a distorted linear geometry to one Nd and one P atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Nd and one O atom.