Materials Data on LiLa4Ti3O12 by Materials Project
LiLa4Ti3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are two shorter (2.10 Å) and four longer (2.13 Å) Li–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.90 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.89 Å. There are three inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ti–O bond lengths. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the third Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti+3.67+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti+3.67+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three La3+, and one Ti+3.67+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ti+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three La3+, and one Ti+3.67+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two La3+, and one Ti+3.67+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1290644
- Report Number(s):
- mp-756861
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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