Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Li(TiSe2)3”

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.

2 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li(TiSe2)3 by Materials Project

Li(TiSe2)2TiSe2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Li(TiSe2)2 sheet oriented in the (0, 0, 1) direction and one TiSe2 sheet oriented in the (0, 0, 1) direction. In the Li(TiSe2)2 sheet, Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with twelve equivalent TiSe6 octahedra, edges with six equivalent LiSe6 octahedra, and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Li–Se bond lengths are 2.69 Å. Ti+3.67+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with six equivalent TiSe6 octahedra, and a faceface with one LiSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.55 Å) and three longer (2.61 Å) Ti–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Ti+3.67+ atoms to form a mixture of distorted edge and corner-sharing SeLi3Ti3 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms. In the TiSe2 sheet, Ti+3.67+ is bonded to six equivalent Se2- atoms to form edge-sharing TiSe6 octahedra. All Ti–Se bond lengths are 2.57 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiSe2O by Materials Project

Li2O2(TiSe2)2 is Hydrophilite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of three Li2O2 sheets oriented in the (0, 0, 1) direction and three TiSe2 sheets oriented in the (0, 0, 1) direction. In each Li2O2 sheet, Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.01 Å. O2- is bonded in a trigonal planar geometry to three equivalent Li1+ atoms. In each TiSe2 sheet, Ti4+ is bonded to six Se+1.50- atoms to form edge-sharing TiSe6 octahedra. There are three shorter (2.54 Å) and three longer (2.56 Å) Ti–Se bond lengths. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗