U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2NbCr3O8 by Materials Project
Abstract
Li2NbCr3O8 is Spinel-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are one shorter (1.98 Å) and three longer (2.05 Å) Li–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Nb–O bond lengths are 2.02 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Cr3+ atoms to form distorted corner-sharing OLiCr3 tetrahedra.
- Authors:
- Publication Date:
- Other Number(s):
- mp-775164
- 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; Li2NbCr3O8; Cr-Li-Nb-O
- OSTI Identifier:
- 1302818
- DOI:
- https://doi.org/10.17188/1302818
Citation Formats
The Materials Project. Materials Data on Li2NbCr3O8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1302818.
The Materials Project. Materials Data on Li2NbCr3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1302818
The Materials Project. 2020.
"Materials Data on Li2NbCr3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1302818. https://www.osti.gov/servlets/purl/1302818. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1302818,
title = {Materials Data on Li2NbCr3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2NbCr3O8 is Spinel-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are one shorter (1.98 Å) and three longer (2.05 Å) Li–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Nb–O bond lengths are 2.02 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Cr3+ atoms to form distorted corner-sharing OLiCr3 tetrahedra.},
doi = {10.17188/1302818},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}