Materials Data on La2Ti3O9 by Materials Project
La2Ti3O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.62–2.78 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with six LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.63–2.76 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with ten LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.55–2.81 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Ti–O bond distances ranging from 1.93–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Ti–O bond distances ranging from 1.87–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Ti–O bond distances ranging from 1.89–2.05 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ti4+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1290967
- Report Number(s):
- mp-758038
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on NaLi2La3Ti6O18 by Materials Project
Materials Data on Ba2La4Ti5O18 by Materials Project