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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd3NbO7 by Materials Project

Nd3NbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent NdO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Nd–O bond distances ranging from 2.31–2.69 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.75 Å) Nd–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent NdO7 pentagonal bipyramids, and edges with four equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are two shorter (2.01 Å) and four longer (2.02 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdNbO4 by Materials Project

NdNbO4 is Zircon-like structured and crystallizes in the monoclinic C2/c 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 2.45–2.49 Å. Nb5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.92 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3NbO7 by Materials Project

Nd3NbO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.46 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent NdO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of Nd–O bond distances ranging from 2.35–2.68 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent NdO7 pentagonal bipyramids, and edges with four equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Nb–O bond distances ranging from 1.95–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Nd3+ and one Nb5+ atom to form distorted ONd3Nb tetrahedra that share corners with four equivalent ONd4 tetrahedra and edges with four ONd3Nb tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdNb3O9 by Materials Project

NdNb3O9 crystallizes in the monoclinic P2_1/c 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 2.45–2.57 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Nb–O bond distances ranging from 1.87–2.25 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–46°. There are a spread of Nb–O bond distances ranging from 1.86–2.25 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of Nb–O bond distances ranging from 1.82–2.20 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Nb5+ atoms to form distorted edge-sharing ONd2Nb2 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdNbO2 by Materials Project

NdNbO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd2+ is bonded to six equivalent O2- atoms to form edge-sharing NdO6 octahedra. There are two shorter (2.41 Å) and four longer (2.47 Å) Nd–O bond lengths. Nb2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Nb–O bond lengths are 2.18 Å. O2- is bonded to three equivalent Nd2+ and two equivalent Nb2+ atoms to form a mixture of distorted corner and edge-sharing ONd3Nb2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdNb3O9 by Materials Project

NdNb3O9 crystallizes in the triclinic P-1 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 2.45–2.67 Å. In the second Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.88 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–31°. There are a spread of Nb–O bond distances ranging from 1.89–2.16 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–28°. There are a spread of Nb–O bond distances ranging from 1.96–2.04 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–31°. There are a spread of Nb–O bond distances ranging from 1.93–2.10 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–28°. There are a spread of Nb–O bond distances ranging from 1.88–2.20 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–32°. There are a spread of Nb–O bond distances ranging from 1.89–2.15 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nd3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Nd3+ and two Nb5+ atoms to form distorted edge-sharing ONd2Nb2 tetrahedra. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Nd3+ and two Nb5+ atoms to form distorted edge-sharing ONd2Nb2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdNb4O12 by Materials Project

NdNb4O12 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.49–3.10 Å. Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. There are five inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Nd and two equivalent Nb atoms. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Nd and two equivalent Nb atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Nd and two equivalent Nb atoms. In the fifth O site, O is bonded in a linear geometry to one Nd and two equivalent Nb atoms.

36 MATERIALS SCIENCE↗