U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on La3Nb8O24 by Materials Project
Abstract
La3Nb8O24 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two 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 two equivalent LaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.82 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, faces with three LaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.82 Å. There are two inequivalent Nb+4.88+ sites. In the first Nb+4.88+ site, Nb+4.88+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with three LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. In the second Nb+4.88+ site, Nb+4.88+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with three LaO12 cuboctahedra. The corner-sharing octahedramore »
- Publication Date:
- Other Number(s):
- mp-850556
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; La-Nb-O; La3Nb8O24; crystal structure
- OSTI Identifier:
- 1308755
- DOI:
- https://doi.org/10.17188/1308755
Citation Formats
Materials Data on La3Nb8O24 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1308755.
Materials Data on La3Nb8O24 by Materials Project. United States. doi:https://doi.org/10.17188/1308755
2020.
"Materials Data on La3Nb8O24 by Materials Project". United States. doi:https://doi.org/10.17188/1308755. https://www.osti.gov/servlets/purl/1308755. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1308755,
title = {Materials Data on La3Nb8O24 by Materials Project},
abstractNote = {La3Nb8O24 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two 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 two equivalent LaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.82 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, faces with three LaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.82 Å. There are two inequivalent Nb+4.88+ sites. In the first Nb+4.88+ site, Nb+4.88+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with three LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. In the second Nb+4.88+ site, Nb+4.88+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with three LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Nb+4.88+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Nb+4.88+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.88+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Nb+4.88+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Nb+4.88+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Nb+4.88+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.88+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and two Nb+4.88+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Nb+4.88+ atoms.},
doi = {10.17188/1308755},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}