U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiVCO4 by Materials Project
Abstract
LiVCO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Li–O bond distances ranging from 2.01–2.29 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of V–O bond distances ranging from 1.97–2.21 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent V3+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V3+, and one C4+ atom. In the third O2- site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1176541
- 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; LiVCO4; C-Li-O-V
- OSTI Identifier:
- 1679731
- DOI:
- https://doi.org/10.17188/1679731
Citation Formats
The Materials Project. Materials Data on LiVCO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1679731.
The Materials Project. Materials Data on LiVCO4 by Materials Project. United States. doi:https://doi.org/10.17188/1679731
The Materials Project. 2020.
"Materials Data on LiVCO4 by Materials Project". United States. doi:https://doi.org/10.17188/1679731. https://www.osti.gov/servlets/purl/1679731. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1679731,
title = {Materials Data on LiVCO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiVCO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Li–O bond distances ranging from 2.01–2.29 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of V–O bond distances ranging from 1.97–2.21 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent V3+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one C4+ atom.},
doi = {10.17188/1679731},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}