Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “LiTiO2”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

9 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiTiO2 by Materials Project

LiTiO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Li–O bond lengths are 2.14 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ti–O bond lengths are 2.06 Å. O2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiO2 by Materials Project

LiTiO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.04 Å) and two longer (2.12 Å) Li–O bond lengths. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.04 Å) and two longer (2.12 Å) Ti–O bond lengths. O2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of corner and edge-sharing OLi3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiO2 by Materials Project

LiTiO2 is Caswellsilverite-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Li–O bond lengths are 2.13 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ti–O bond lengths are 2.06 Å. O2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiO2 by Materials Project

LiTiO2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine equivalent TiO6 octahedra, edges with three equivalent TiO6 octahedra, edges with six equivalent LiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. There are three shorter (2.09 Å) and three longer (2.22 Å) Li–O bond lengths. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with nine equivalent LiO6 octahedra, edges with three equivalent LiO6 octahedra, edges with six equivalent TiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. There are three shorter (2.06 Å) and three longer (2.07 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing OLi3Ti3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiO2 by Materials Project

LiTiO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (2.07 Å) and two longer (2.10 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Li–O bond distances ranging from 2.04–2.17 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.07 Å) and two longer (2.10 Å) Ti–O bond lengths. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 1.98–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Ti3+ atoms to form OLi4Ti2 octahedra that share corners with six equivalent OLi4Ti2 octahedra and edges with twelve OLi3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+ and three Ti3+ atoms to form OLi3Ti3 octahedra that share corners with six equivalent OLi3Ti3 octahedra and edges with twelve OLi4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.07 Å) and one longer (2.10 Å) O–Li bond lengths. The O–Ti bond length is 2.10 Å. In the third O2- site, O2- is bonded to three Li1+ and three Ti3+ atoms to form OLi3Ti3 octahedra that share corners with six OLi3Ti3 octahedra and edges with twelve OLi4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and four Ti3+ atoms to form OLi2Ti4 octahedra that share corners with six equivalent OLi2Ti4 octahedra and edges with twelve OLi4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to three Li1+ and three Ti3+ atoms to form OLi3Ti3 octahedra that share corners with six equivalent OLi3Ti3 octahedra and edges with twelve OLi4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. The O–Li bond length is 2.10 Å. Both O–Ti bond lengths are 2.07 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiO2 by Materials Project

LiTiO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.10 Å) Li–O bond lengths. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.10 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Ti3+ atoms to form a mixture of edge and corner-sharing OLi2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Ti3+ atoms to form OLi4Ti2 octahedra that share corners with six equivalent OLi4Ti2 octahedra and edges with twelve OLi2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiV3O8 by Materials Project

LiTiO2(LiVO2)3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one LiTiO2 ribbon oriented in the (0, 1, 1) direction and three LiVO2 ribbons oriented in the (0, 1, 1) direction. In the LiTiO2 ribbon, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.57 Å) and one longer (1.59 Å) Li–O bond length. Ti4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.42 Å) and one longer (1.43 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one Ti4+ atom. In each LiVO2 ribbon, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.54 Å) Li–O bond length. V+2.67+ is bonded in a linear geometry to two O2- atoms. Both V–O bond lengths are 1.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one V+2.67+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one V+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiFe3O8 by Materials Project

LiTiO2(LiFeO2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of three LiFeO2 ribbons oriented in the (0, 1, 1) direction and one LiTiO2 ribbon oriented in the (0, 1, 1) direction. In each LiFeO2 ribbon, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.41 Å. Fe+2.67+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.64 Å. O2- is bonded in a 2-coordinate geometry to one Li1+ and one Fe+2.67+ atom. In the LiTiO2 ribbon, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.62 Å. Ti4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ti–O bond lengths are 1.39 Å. O2- is bonded in a distorted linear geometry to one Li1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Electrolytic Reduction of Titanium Dioxide in Molten LiCl–Li2O

The electrolytic reduction of TiO2 in LiCl–Li2O (1 wt.%) at 650 °C was investigated under a series of cathodic reduction potentials and applied charges to provide a mechanistic understanding of the electrochemical characteristics of the system. The optimal cathodic reduction potential was determined as being −0.3 V vs. Li/Li+. Li2TiO3 and LiTiO2 were structurally identified as intermediate and partial reduction products of the TiO2 electrolytic reduction. The reduction of LiTiO2 was extremely slow and reversible due to its high stability and the detrimental effect of Li2O accumulation within the solid particles. The most reduced product obtained in this study was LiTiO2, which was achieved when using 150% of the theoretical charge under the optimal reduction potential. The highest reduction extent obtained in this study was 25%. Based on theoretical DFT modeling, a detailed multistep reduction mechanism and scheme were proposed for TiO2 electrolytic reduction in LiCl–Li2O (1 wt.%) at 650 °C.

Shi, Meng↗