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13 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 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 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↗
DOE OSTI2020

Materials Data on Ti7O8 by Materials Project

Ti7O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Ti+2.29+ sites. In the first Ti+2.29+ site, Ti+2.29+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, a cornercorner with one TiO5 square pyramid, a cornercorner with one TiO5 trigonal bipyramid, edges with six TiO6 octahedra, and edges with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ti–O bond distances ranging from 2.02–2.21 Å. In the second Ti+2.29+ site, Ti+2.29+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, edges with six TiO6 octahedra, and edges with three equivalent TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Ti–O bond distances ranging from 2.02–2.19 Å. In the third Ti+2.29+ site, Ti+2.29+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, a cornercorner with one TiO5 square pyramid, a cornercorner with one TiO5 trigonal bipyramid, edges with eight TiO6 octahedra, and edges with two equivalent TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Ti–O bond distances ranging from 2.07–2.22 Å. In the fourth Ti+2.29+ site, Ti+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are three shorter (2.01 Å) and one longer (2.11 Å) Ti–O bond lengths. In the fifth Ti+2.29+ site, Ti+2.29+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, edges with eight TiO6 octahedra, an edgeedge with one TiO5 square pyramid, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Ti–O bond distances ranging from 2.04–2.17 Å. In the sixth Ti+2.29+ site, Ti+2.29+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with three TiO6 octahedra, a cornercorner with one TiO5 square pyramid, corners with two equivalent TiO5 trigonal bipyramids, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Ti–O bond distances ranging from 2.02–2.08 Å. In the seventh Ti+2.29+ site, Ti+2.29+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with two TiO6 octahedra, corners with two equivalent TiO5 square pyramids, a cornercorner with one TiO5 trigonal bipyramid, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Ti–O bond distances ranging from 1.99–2.23 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ti+2.29+ atoms to form OTi5 square pyramids that share corners with four OTi5 square pyramids, edges with three equivalent OTi6 octahedra, and edges with five OTi5 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+2.29+ atoms. In the third O2- site, O2- is bonded to five Ti+2.29+ atoms to form OTi5 square pyramids that share a cornercorner with one OTi6 octahedra, corners with four OTi5 square pyramids, edges with two equivalent OTi6 octahedra, and edges with three OTi5 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the fourth O2- site, O2- is bonded to five Ti+2.29+ atoms to form OTi5 square pyramids that share corners with four OTi5 square pyramids, edges with three equivalent OTi6 octahedra, and edges with five OTi5 square pyramids. In the fifth O2- site, O2- is bonded to five Ti+2.29+ atoms to form OTi5 square pyramids that share a cornercorner with one OTi6 octahedra, corners with four OTi5 square pyramids, edges with two equivalent OTi6 octahedra, and edges with three OTi5 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+2.29+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+2.29+ atoms. In the eighth O2- site, O2- is bonded to six Ti+2.29+ atoms to form OTi6 octahedra that share corners with two equivalent OTi6 octahedra, corners with two OTi5 square pyramids, and edges with ten OTi5 square pyramids. The corner-sharing octahedral tilt angles are 17°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti7O13 by Materials Project

Ti7O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ti+3.71+ sites. In the first Ti+3.71+ site, Ti+3.71+ 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 1.87–2.19 Å. In the second Ti+3.71+ site, Ti+3.71+ 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 1.90–2.13 Å. In the third Ti+3.71+ site, Ti+3.71+ 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 41–54°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the fourth Ti+3.71+ site, Ti+3.71+ 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 1.84–2.19 Å. In the fifth Ti+3.71+ site, Ti+3.71+ 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 1.88–2.15 Å. In the sixth Ti+3.71+ site, Ti+3.71+ 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 46–52°. There are a spread of Ti–O bond distances ranging from 2.00–2.03 Å. In the seventh Ti+3.71+ site, Ti+3.71+ 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 46–54°. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. In the eighth Ti+3.71+ site, Ti+3.71+ 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 50–52°. There are a spread of Ti–O bond distances ranging from 1.98–2.03 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.71+ atoms. In the third O2- site, O2- is bonded to four Ti+3.71+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ti+3.71+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the eleventh O2- site, O2- is bonded to four Ti+3.71+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.71+ atoms. In the thirteenth O2- site, O2- is bonded to four Ti+3.71+ atoms to form distorted edge-sharing OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti6O11 by Materials Project

Ti6O11 crystallizes in the monoclinic C2/m 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 distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Ti–O bond distances ranging from 1.93–2.22 Å. In the second Ti+3.67+ site, Ti+3.67+ 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 17–24°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the third Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–57°. There are a spread of Ti–O bond distances ranging from 1.92–2.22 Å. In the fourth Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of Ti–O bond distances ranging from 1.91–2.20 Å. In the fifth Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Ti–O bond distances ranging from 1.94–2.23 Å. In the sixth Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–57°. There are a spread of Ti–O bond distances ranging from 1.91–2.28 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.67+ atoms to form distorted corner-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti+3.67+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.67+ atoms to form distorted corner-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.67+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.67+ atoms. In the tenth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO by Materials Project

TiO crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of six TiO sheets oriented in the (0, 0, 1) direction. In two of the TiO sheets, there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.09 Å) and one longer (2.32 Å) Ti–O bond lengths. In the second Ti2+ site, Ti2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 2.07–2.77 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to six Ti2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Ti2+ atoms. In four of the TiO sheets, Ti2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Ti–O bond lengths are 2.07 Å. O2- is bonded in a 4-coordinate geometry to four equivalent Ti2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO by Materials Project

TiO crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ti–O bond lengths are 2.04 Å. O2- is bonded in a square co-planar geometry to four equivalent Ti2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO2 by Materials Project

TiO2 is Rutile-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ 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 47–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the second Ti4+ site, Ti4+ 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 47–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the third Ti4+ site, Ti4+ 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 47–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three 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 TiO2 by Materials Project

TiO2 is beta Vanadium nitride-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO2 by Materials Project

TiO2 is Cyanogen Chloride-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two titanium dihydroxide molecules. Ti4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ti–O bond lengths are 1.71 Å. O2- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3O7 by Materials Project

Ti3O7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Ti3O7 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.32 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.35 Å. In the third Ti site, Ti is bonded to six O atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.90–2.25 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a linear geometry to two Ti atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Ti atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two Ti atoms. In the fourth O site, O is bonded in a single-bond geometry to one Ti atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ti atoms. In the sixth O site, O is bonded to four Ti atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the seventh O site, O is bonded to four Ti atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗