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Title: Materials Data on LiV3O6 by Materials Project

Abstract

LiV3O6 is Corundum-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are four shorter (2.20 Å) and two longer (2.24 Å) Li–O bond lengths. There are two inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of V–O bond distances ranging from 1.97–2.06 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There is four shorter (1.93 Å) and two longer (2.06 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometrymore » to one Li1+ and three V+3.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1222527
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; LiV3O6; Li-O-V
OSTI Identifier:
1740502
DOI:
https://doi.org/10.17188/1740502

Citation Formats

The Materials Project. Materials Data on LiV3O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740502.
The Materials Project. Materials Data on LiV3O6 by Materials Project. United States. doi:https://doi.org/10.17188/1740502
The Materials Project. 2020. "Materials Data on LiV3O6 by Materials Project". United States. doi:https://doi.org/10.17188/1740502. https://www.osti.gov/servlets/purl/1740502. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740502,
title = {Materials Data on LiV3O6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiV3O6 is Corundum-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are four shorter (2.20 Å) and two longer (2.24 Å) Li–O bond lengths. There are two inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of V–O bond distances ranging from 1.97–2.06 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There is four shorter (1.93 Å) and two longer (2.06 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms.},
doi = {10.17188/1740502},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}