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Title: Materials Data on LiV4O8 by Materials Project

Abstract

LiV4O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (2.10 Å) Li–O bond length. There are two inequivalent V+3.75+ sites. In the first V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–23°. There are a spread of V–O bond distances ranging from 1.94–2.07 Å. In the second V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–31°. There are a spread of V–O bond distances ranging from 1.72–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two V+3.75+ atoms. In the second O2- site, O2- is bonded to four V+3.75+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.75+ atoms. In themore » fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.75+ atoms.« less

Publication Date:
Other Number(s):
mp-1210897
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiV4O8; Li-O-V
OSTI Identifier:
1706848
DOI:
https://doi.org/10.17188/1706848

Citation Formats

The Materials Project. Materials Data on LiV4O8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1706848.
The Materials Project. Materials Data on LiV4O8 by Materials Project. United States. doi:https://doi.org/10.17188/1706848
The Materials Project. 2019. "Materials Data on LiV4O8 by Materials Project". United States. doi:https://doi.org/10.17188/1706848. https://www.osti.gov/servlets/purl/1706848. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1706848,
title = {Materials Data on LiV4O8 by Materials Project},
author = {The Materials Project},
abstractNote = {LiV4O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (2.10 Å) Li–O bond length. There are two inequivalent V+3.75+ sites. In the first V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–23°. There are a spread of V–O bond distances ranging from 1.94–2.07 Å. In the second V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–31°. There are a spread of V–O bond distances ranging from 1.72–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two V+3.75+ atoms. In the second O2- site, O2- is bonded to four V+3.75+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.75+ atoms.},
doi = {10.17188/1706848},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}