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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NdP2H9O10 by Materials Project

NdP2H9O10 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.51 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are five inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H+0.78+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H+0.78+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H+0.78+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdP3(H4O5)3 by Materials Project

NdP3H8O13(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight water molecules and one NdP3H8O13 sheet oriented in the (1, 0, 0) direction. In the NdP3H8O13 sheet, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.71 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one PO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. In the second P5+ site, P5+ is bonded to five O2- atoms to form corner-sharing PO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.76 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one PO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.54 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2P3(HO2)5 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdP2(HO2)3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdP2(HO4)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdP3(HO2)6 by Materials Project

NdP3(HO2)6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.48 Å) and three longer (2.66 Å) Nd–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗