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At least 19 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 TiO2 by Materials Project

TiO2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There is four shorter (1.96 Å) and two longer (2.00 Å) Ti–O bond length. O2- is bonded in a distorted trigonal planar geometry to three equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4O5 by Materials Project

Ti4O5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ti+2.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Ti–O bond distances ranging from 2.01–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ti+2.50+ atoms to form a mixture of corner and edge-sharing OTi5 square pyramids. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Ti+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3O5 by Materials Project

Ti3O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–27°. There are a spread of Ti–O bond distances ranging from 1.98–2.15 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–23°. There are a spread of Ti–O bond distances ranging from 1.96–2.16 Å. In the third Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–25°. There are a spread of Ti–O bond distances ranging from 1.88–2.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of corner and edge-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.33+ atoms. In the fourth O2- site, O2- is bonded in a square co-planar geometry to four Ti+3.33+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO by Materials Project

TiO crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 2.00–2.15 Å. In the second Ti2+ site, Ti2+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 2.06–2.13 Å. In the third Ti2+ site, Ti2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.12 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four Ti2+ atoms. In the second O2- site, O2- is bonded to five Ti2+ atoms to form a mixture of corner and edge-sharing OTi5 square pyramids. In the third O2- site, O2- is bonded to five Ti2+ atoms to form a mixture of corner and edge-sharing OTi5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2O by Materials Project

Ti2O is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ti2O sheet oriented in the (0, 0, 1) direction. Ti is bonded in a distorted T-shaped geometry to three equivalent O atoms. All Ti–O bond lengths are 2.15 Å. O is bonded to six equivalent Ti atoms to form edge-sharing OTi6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4O7 by Materials Project

Ti4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.18 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Ti–O bond distances ranging from 1.87–2.18 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Ti–O bond distances ranging from 1.95–2.12 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded to four Ti+3.50+ atoms to form distorted edge-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO2 by Materials Project

TiO2 is zeta iron carbide-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO2 by Materials Project

TiO2 is trigonal omega-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form edge-sharing TiO6 octahedra. All Ti–O bond lengths are 1.99 Å. O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO2 by Materials Project

TiO2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three TiO2 sheets oriented in the (0, 0, 1) direction. Ti4+ is bonded to six equivalent O2- atoms to form edge-sharing TiO6 octahedra. All Ti–O bond lengths are 1.98 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO by Materials Project

TiO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 2.14 Å. O2- is bonded to six equivalent Ti2+ atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti6O11 by Materials Project

Ti6O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Ti–O bond distances ranging from 1.98–2.06 Å. In the third Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Ti–O bond distances ranging from 1.90–2.14 Å. In the fourth Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. In the fifth Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Ti–O bond distances ranging from 1.87–2.18 Å. In the sixth Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.67+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Ti+3.67+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.67+ atoms. In the eighth O2- site, O2- is bonded to four Ti+3.67+ atoms to form distorted edge-sharing OTi4 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.67+ atoms. In the tenth O2- site, O2- is bonded to four Ti+3.67+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Ti+3.67+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti9O8 by Materials Project

Ti9O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one TiO5 square pyramid, edges with two TiO6 octahedra, and edges with ten TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Ti–O bond distances ranging from 2.07–2.17 Å. In the second Ti site, Ti is bonded to five O atoms to form TiO5 square pyramids that share corners with nine TiO5 square pyramids, edges with four TiO6 octahedra, and edges with four TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 2.12–2.25 Å. In the third Ti site, Ti is bonded to five O atoms to form TiO5 square pyramids that share corners with three TiO6 octahedra, corners with six TiO5 square pyramids, edges with three TiO6 octahedra, and edges with five TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ti–O bond distances ranging from 2.13–2.25 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five TiO5 square pyramids, edges with three TiO6 octahedra, and edges with nine TiO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ti–O bond distances ranging from 2.10–2.24 Å. In the fifth Ti site, Ti is bonded to five O atoms to form TiO5 square pyramids that share corners with three TiO6 octahedra, corners with six TiO5 square pyramids, edges with four TiO6 octahedra, and edges with four TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Ti–O bond distances ranging from 2.13–2.20 Å. In the sixth Ti site, Ti is bonded to five O atoms to form TiO5 square pyramids that share corners with nine TiO5 square pyramids, edges with five TiO6 octahedra, and edges with three TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 2.16–2.22 Å. In the seventh Ti site, Ti is bonded to five O atoms to form TiO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with seven TiO5 square pyramids, edges with five TiO6 octahedra, and edges with three TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Ti–O bond distances ranging from 2.17–2.26 Å. In the eighth Ti site, Ti is bonded to five O atoms to form TiO5 square pyramids that share corners with two TiO6 octahedra, corners with seven TiO5 square pyramids, edges with five TiO6 octahedra, and edges with three TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 17–18°. There are a spread of Ti–O bond distances ranging from 2.13–2.21 Å. In the ninth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four TiO5 square pyramids, edges with five TiO6 octahedra, and edges with seven TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ti–O bond distances ranging from 2.08–2.21 Å. There are nine inequivalent O sites. In the first O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. In the second O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. In the third O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. In the fourth O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. In the fifth O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. In the sixth O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. In the seventh O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. In the eighth O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 6–18°. In the ninth O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO2 by Materials Project

TiO2 is beta Vanadium nitride-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Ti–O bond distances ranging from 1.93–2.00 Å. O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO2 by Materials Project

TiO2 is beta Vanadium nitride-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There is four shorter (1.95 Å) and two longer (2.01 Å) Ti–O bond length. O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO2 by Materials Project

TiO2 is Baddeleyite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing TiO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.88–2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2O3 by Materials Project

Ti2O3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent O2- atoms to form a mixture of face, edge, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (2.02 Å) and three longer (2.08 Å) Ti–O bond lengths. O2- is bonded to four equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO2 by Materials Project

TiO2 is quartz (alpha) structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ti4+ is bonded to four equivalent O2- atoms to form corner-sharing TiO4 tetrahedra. All Ti–O bond lengths are 1.83 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗