skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Li4V3CrO8 by Materials Project

Abstract

Li4V3CrO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one V3+, one Cr3+, and six O2- atoms. The Li–V bond length is 2.28 Å. The Li–Cr bond length is 2.27 Å. There are a spread of Li–O bond distances ranging from 2.10–2.57 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two V3+ and four O2- atoms. There are one shorter (2.27 Å) and one longer (2.28 Å) Li–V bond lengths. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one V3+, one Cr3+, and four O2- atoms. The Li–V bond length is 2.28 Å. The Li–Cr bond length is 2.26 Å. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two V3+ and four O2- atoms. There are one shorter (2.26 Å) and one longer (2.28 Å) Li–V bond lengths. There are a spread of Li–O bond distances ranging frommore » 2.07–2.24 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of V–O bond distances ranging from 2.08–2.47 Å. In the second V3+ site, V3+ is bonded in a distorted hexagonal bipyramidal geometry to two Li1+ and six O2- atoms. There are a spread of V–O bond distances ranging from 2.06–2.44 Å. In the third V3+ site, V3+ is bonded in a 8-coordinate geometry to two equivalent Li1+ and six O2- atoms. There are a spread of V–O bond distances ranging from 2.08–2.46 Å. In the fourth V3+ site, V3+ is bonded in a distorted square co-planar geometry to two equivalent Li1+ and six O2- atoms. There are a spread of V–O bond distances ranging from 2.07–2.50 Å. Cr3+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.04–2.46 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, two V3+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and three V3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and three V3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, two V3+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+, two V3+, and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+, two equivalent V3+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, two V3+, and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, two V3+, and one Cr3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-769628
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; Li4V3CrO8; Cr-Li-O-V
OSTI Identifier:
1298961
DOI:
10.17188/1298961

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li4V3CrO8 by Materials Project. United States: N. p., 2016. Web. doi:10.17188/1298961.
Persson, Kristin, & Project, Materials. Materials Data on Li4V3CrO8 by Materials Project. United States. doi:10.17188/1298961.
Persson, Kristin, and Project, Materials. 2016. "Materials Data on Li4V3CrO8 by Materials Project". United States. doi:10.17188/1298961. https://www.osti.gov/servlets/purl/1298961. Pub date:Fri Aug 19 00:00:00 EDT 2016
@article{osti_1298961,
title = {Materials Data on Li4V3CrO8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li4V3CrO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one V3+, one Cr3+, and six O2- atoms. The Li–V bond length is 2.28 Å. The Li–Cr bond length is 2.27 Å. There are a spread of Li–O bond distances ranging from 2.10–2.57 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two V3+ and four O2- atoms. There are one shorter (2.27 Å) and one longer (2.28 Å) Li–V bond lengths. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one V3+, one Cr3+, and four O2- atoms. The Li–V bond length is 2.28 Å. The Li–Cr bond length is 2.26 Å. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two V3+ and four O2- atoms. There are one shorter (2.26 Å) and one longer (2.28 Å) Li–V bond lengths. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of V–O bond distances ranging from 2.08–2.47 Å. In the second V3+ site, V3+ is bonded in a distorted hexagonal bipyramidal geometry to two Li1+ and six O2- atoms. There are a spread of V–O bond distances ranging from 2.06–2.44 Å. In the third V3+ site, V3+ is bonded in a 8-coordinate geometry to two equivalent Li1+ and six O2- atoms. There are a spread of V–O bond distances ranging from 2.08–2.46 Å. In the fourth V3+ site, V3+ is bonded in a distorted square co-planar geometry to two equivalent Li1+ and six O2- atoms. There are a spread of V–O bond distances ranging from 2.07–2.50 Å. Cr3+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.04–2.46 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, two V3+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and three V3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and three V3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, two V3+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+, two V3+, and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+, two equivalent V3+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, two V3+, and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, two V3+, and one Cr3+ atom.},
doi = {10.17188/1298961},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2016},
month = {8}
}

Dataset:

Save / Share: