U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3La5Ti6Nb2O26 by Materials Project
Abstract
Li3La5Ti6Nb2O26 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.09 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.07 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Li–O bond length. 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 four equivalent LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with four TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.62–2.79 Å. In the second 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 four TiO6 octahedra. There are a spreadmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-761156
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Li3La5Ti6Nb2O26; La-Li-Nb-O-Ti
- OSTI Identifier:
- 1291766
- DOI:
- https://doi.org/10.17188/1291766
Citation Formats
The Materials Project. Materials Data on Li3La5Ti6Nb2O26 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1291766.
The Materials Project. Materials Data on Li3La5Ti6Nb2O26 by Materials Project. United States. doi:https://doi.org/10.17188/1291766
The Materials Project. 2020.
"Materials Data on Li3La5Ti6Nb2O26 by Materials Project". United States. doi:https://doi.org/10.17188/1291766. https://www.osti.gov/servlets/purl/1291766. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1291766,
title = {Materials Data on Li3La5Ti6Nb2O26 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3La5Ti6Nb2O26 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.09 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.07 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Li–O bond length. 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 four equivalent LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with four TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.62–2.79 Å. In the second 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 four TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.59–2.83 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve 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 2.76–2.80 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.26 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There is two shorter (1.95 Å) and four longer (1.96 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Ti–O bond distances ranging from 1.94–1.98 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.27 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three La3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to three Li1+ and one Ti4+ atom to form OLi3Ti tetrahedra that share corners with five OLi3Ti tetrahedra and edges with two OLi3Nb tetrahedra. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+, one Ti4+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded to three Li1+ and one Nb5+ atom to form distorted OLi3Nb tetrahedra that share corners with five OLi3Ti tetrahedra and edges with two OLi3Nb tetrahedra. In the tenth O2- site, O2- is bonded in a distorted linear geometry to three La3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to three La3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1291766},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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