DOI: 10.17188/1286373
title: Materials Data on Nd2P3(HO2)5 by Materials Project

description: Nd2P3(HO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.67 Å. In the second Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share corners with four PHO3 tetrahedra, an edgeedge with one NdO8 hexagonal bipyramid, and edges with two PHO3 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.40–2.75 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H+0.20- and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one NdO8 hexagonal bipyramid and an edgeedge with one NdO8 hexagonal bipyramid. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to one H+0.20- and three O2- atoms to form distorted PHO3 tetrahedra that share an edgeedge with one NdO8 hexagonal bipyramid. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the third P5+ site, P5+ is bonded to one H+0.20- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent NdO8 hexagonal bipyramids. The P–H bond length is 1.41 Å. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are five inequivalent H+0.20- sites. In the first H+0.20- site, H+0.20- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.20- site, H+0.20- is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.72 Å) H–O bond length. In the third H+0.20- site, H+0.20- is bonded in a single-bond geometry to one P5+ atom. In the fourth H+0.20- site, H+0.20- is bonded in a single-bond geometry to one P5+ atom. In the fifth H+0.20- site, H+0.20- is bonded in a single-bond geometry to one P5+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+, one P5+, and one H+0.20- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H+0.20- atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one P5+ atom.