Materials Data on NaLiLa2Ti4O12 by Materials Project
NaLiLa2Ti4O12 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are four shorter (2.67 Å) and eight longer (2.87 Å) Na–O bond lengths. Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.00 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with four equivalent LaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.77 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ti–O bond distances ranging from 1.95–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent La3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, two equivalent La3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two equivalent La3+, and two equivalent Ti4+ atoms.
- 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:
- 1207778
- Report Number(s):
- mp-40286
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on NaSr2LaTi4O12 by Materials Project
Materials Data on Na3Sr4La3Ti10O30 by Materials Project