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16 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Octahedral oxide glass network in ambient pressure neodymium titanate

Abstract Rare-earth titanates form very fragile liquids that can be made into glasses with useful optical properties. We investigate the atomic structure of 83TiO 2 -17Nd 2 O 3 glass using pair distribution function (PDF) analysis of X-ray and neutron diffraction with double isotope substitutions for both Ti and Nd. Six total structure factors are analyzed (5 neutron + 1 X-ray) to obtain complementary sensitivities to O and Ti/Nd scattering, and an empirical potential structure refinement (EPSR) provides a structural model consistent with the experimental measurements. Glass density is estimated as 4.72(13) g cm −3 , consistent with direct measurements. The EPSR model indicates nearest neighbor interactions for Ti-O at $$\overline{r}_{TiO}$$ r ¯ TiO = 1.984(11) Å with coordination of $$n_{TiO}$$ n TiO = 5.72(6) and for Nd-O at $$\overline{r}_{NdO}$$ r ¯ NdO = 2.598(22) Å with coordination of $$n_{NdO}$$ n NdO = 7.70(26), in reasonable agreement with neutron first order difference functions for Ti and Nd. The titanate glass network comprises a mixture of distorted Ti-O 5 and Ti-O 6 polyhedra connected via 71% corner-sharing and 23% edge-sharing. The O-Ti coordination environments include 15% nonbridging O-Ti 1 , 51% bridging O-Ti 2 , and 32% tricluster O-Ti 3 . This structure is highly unusual for oxide glasses melt-quenched at ambient pressure, as it consists of Ti-O x predominantly in octahedral (with nearly no tetrahedral) coordination.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2O3 by Materials Project

Nd2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Nd–O bond distances ranging from 2.37–2.47 Å. In the second Nd3+ site, Nd3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Nd–O bond lengths are 2.41 Å. O2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONd4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2O3 by Materials Project

Nd2O3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.70 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with six equivalent ONd6 octahedra, corners with six equivalent ONd4 tetrahedra, edges with three equivalent ONd6 octahedra, and edges with three equivalent ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–56°. In the second O2- site, O2- is bonded to six equivalent Nd3+ atoms to form ONd6 octahedra that share corners with twelve equivalent ONd4 tetrahedra, edges with six equivalent ONd6 octahedra, and edges with six equivalent ONd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdO2 by Materials Project

NdO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.72 Å. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Nd atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the second O site, O is bonded in a 5-coordinate geometry to four equivalent Nd and one O atom. The O–O bond length is 1.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdO3 by Materials Project

NdO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.71 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Nd atoms. In the second O site, O is bonded in a linear geometry to two equivalent Nd atoms. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Nd and two equivalent O atoms. Both O–O bond lengths are 1.84 Å. In the fourth O site, O is bonded in a square co-planar geometry to four equivalent Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdO3 by Materials Project

NdO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.91 Å. There are four inequivalent O sites. In the first O site, O is bonded to four equivalent Nd atoms to form ONd4 tetrahedra that share corners with six equivalent ONd4O2 octahedra, corners with ten equivalent ONd4O3 pentagonal bipyramids, corners with six equivalent ONd4 tetrahedra, an edgeedge with one ONd4O2 octahedra, edges with three equivalent ONd4O3 pentagonal bipyramids, and edges with three equivalent ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–72°. In the second O site, O is bonded in a square co-planar geometry to four equivalent Nd atoms. In the third O site, O is bonded to four equivalent Nd and three O atoms to form distorted ONd4O3 pentagonal bipyramids that share corners with two equivalent ONd4O2 octahedra, corners with five equivalent ONd4O3 pentagonal bipyramids, corners with ten equivalent ONd4 tetrahedra, an edgeedge with one ONd4O2 octahedra, edges with five equivalent ONd4O3 pentagonal bipyramids, edges with three equivalent ONd4 tetrahedra, and faces with two equivalent ONd4O2 octahedra. The corner-sharing octahedral tilt angles are 85°. There is one shorter (1.85 Å) and two longer (1.89 Å) O–O bond length. In the fourth O site, O is bonded to four equivalent Nd and two equivalent O atoms to form ONd4O2 octahedra that share corners with four equivalent ONd4O3 pentagonal bipyramids, corners with twelve equivalent ONd4 tetrahedra, edges with two equivalent ONd4O2 octahedra, edges with two equivalent ONd4O3 pentagonal bipyramids, edges with two equivalent ONd4 tetrahedra, and faces with four equivalent ONd4O3 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2O3 by Materials Project

Nd2O3 is High-temperature superconductor-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one neodimio molecule and one NdO3 framework. In the NdO3 framework, Nd3+ is bonded to six equivalent O2- atoms to form corner-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–O bond lengths are 2.25 Å. O2- is bonded in a linear geometry to two equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2O3 by Materials Project

Nd2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.77 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.83 Å. In the third Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nd–O bond distances ranging from 2.31–2.62 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with two equivalent ONd6 octahedra, corners with two equivalent ONd5 square pyramids, corners with four ONd4 tetrahedra, corners with six equivalent ONd4 trigonal pyramids, an edgeedge with one ONd6 octahedra, edges with two equivalent ONd5 square pyramids, and an edgeedge with one ONd4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. In the second O2- site, O2- is bonded to four Nd3+ atoms to form distorted ONd4 trigonal pyramids that share a cornercorner with one ONd6 octahedra, corners with two equivalent ONd5 square pyramids, corners with nine ONd4 tetrahedra, corners with two equivalent ONd4 trigonal pyramids, edges with three equivalent ONd5 square pyramids, and edges with two equivalent ONd4 trigonal pyramids. The corner-sharing octahedral tilt angles are 35°. In the third O2- site, O2- is bonded to five Nd3+ atoms to form distorted ONd5 square pyramids that share corners with seven ONd4 tetrahedra, corners with two equivalent ONd4 trigonal pyramids, edges with two equivalent ONd6 octahedra, edges with two equivalent ONd5 square pyramids, edges with three ONd4 tetrahedra, and edges with three equivalent ONd4 trigonal pyramids. In the fourth O2- site, O2- is bonded to six Nd3+ atoms to form ONd6 octahedra that share corners with six ONd4 tetrahedra, corners with two equivalent ONd4 trigonal pyramids, edges with two equivalent ONd6 octahedra, edges with four equivalent ONd5 square pyramids, and edges with six ONd4 tetrahedra. In the fifth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share a cornercorner with one ONd6 octahedra, corners with five equivalent ONd5 square pyramids, corners with four ONd4 tetrahedra, corners with three equivalent ONd4 trigonal pyramids, edges with two equivalent ONd6 octahedra, an edgeedge with one ONd5 square pyramid, and edges with two equivalent ONd4 tetrahedra. The corner-sharing octahedral tilt angles are 51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2O5 by Materials Project

Nd2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.65 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three equivalent Nd and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded to four equivalent Nd atoms to form ONd4 tetrahedra that share corners with eight equivalent ONd3O tetrahedra and edges with four ONd4 tetrahedra. In the third O site, O is bonded to three equivalent Nd and one O atom to form a mixture of distorted edge and corner-sharing ONd3O tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdO3 by Materials Project

NdO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.65 Å. In the second Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.62 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Nd atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Nd and one O atom. The O–O bond length is 1.36 Å. In the third O site, O is bonded to four Nd atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fourth O site, O is bonded in a trigonal planar geometry to two Nd and one O atom. In the fifth O site, O is bonded to three equivalent Nd and one O atom to form a mixture of distorted edge and corner-sharing ONd3O tetrahedra. The O–O bond length is 1.40 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to three equivalent Nd and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdO2 by Materials Project

NdO2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Nd–O bond lengths are 2.46 Å. O is bonded to four equivalent Nd atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdO by Materials Project

NdO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Nd2+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NdO6 pentagonal pyramids. All Nd–O bond lengths are 2.54 Å. O2- is bonded to six equivalent Nd2+ atoms to form a mixture of face, edge, and corner-sharing ONd6 octahedra. The corner-sharing octahedral tilt angles are 48°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdO2 by Materials Project

NdO2 is Hydrophilite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to six O atoms to form a mixture of corner and edge-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Nd–O bond distances ranging from 2.33–2.39 Å. In the second Nd site, Nd is bonded to six O atoms to form a mixture of corner and edge-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Nd–O bond distances ranging from 2.35–2.40 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Nd atoms. In the second O site, O is bonded in a trigonal planar geometry to three Nd atoms. In the third O site, O is bonded in a trigonal planar geometry to three Nd atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdO by Materials Project

NdO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd2+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–O bond lengths are 2.53 Å. O2- is bonded to six equivalent Nd2+ atoms to form a mixture of corner and edge-sharing ONd6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdO2 by Materials Project

NdO2 is Baddeleyite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd is bonded to seven O atoms to form a mixture of distorted corner and edge-sharing NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.37–2.48 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nd atoms. In the second O site, O is bonded to four equivalent Nd atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2O3 by Materials Project

Nd2O3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent O2- atoms to form a mixture of distorted face, edge, and corner-sharing NdO6 pentagonal pyramids. All Nd–O bond lengths are 2.41 Å. O2- is bonded in a square co-planar geometry to four equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗