Materials Data on Nd2P3H5WO9 by Materials Project

Abstract

Nd2WP3H5O9 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 one H+0.60+ and seven O2- atoms. The Nd–H bond length is 2.11 Å. There are a spread of Nd–O bond distances ranging from 2.30–2.95 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 2.30–2.70 Å. W2+ is bonded in a 4-coordinate geometry to two H+0.60+ and two O2- atoms. There is one shorter (1.77 Å) and one longer (1.79 Å) W–H bond length. There are one shorter (2.28 Å) and one longer (2.33 Å) W–O bond lengths. There are three inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded to one H+0.60+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent NdO8 hexagonal bipyramids. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P+2.33+ site, P+2.33+ is bonded to one H+0.60+ 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 1.40 Å. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P+2.33+ site, P+2.33+ is bonded to one H+0.60+ and three O2- atoms to form distorted PHO3 tetrahedra that share an edgeedge with one NdO8 hexagonal bipyramid. The P–H bond length is 1.43 Å. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are five inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.60+ site, H+0.60+ is bonded in a distorted single-bond geometry to one P+2.33+ atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one W2+ atom. In the fourth H+0.60+ site, H+0.60+ is bonded in a bent 150 degrees geometry to one Nd3+ and one W2+ atom. In the fifth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P+2.33+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+, one W2+, and one P+2.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one P+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one P+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+, one W2+, and one P+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one P+2.33+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one P+2.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P+2.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one P+2.33+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one P+2.33+ atom.