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Title: Materials Data on LiV2(CO3)4 by Materials Project

Abstract

LiV2(CO3)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share edges with three VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.23–2.46 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share an edgeedge with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.04 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share edges with two equivalent LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.07 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are six inequivalent O2- sites. In the first O2- site, O2- ismore » bonded in a distorted bent 150 degrees geometry to one V+3.50+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-763558
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; LiV2(CO3)4; C-Li-O-V
OSTI Identifier:
1293636
DOI:
https://doi.org/10.17188/1293636

Citation Formats

The Materials Project. Materials Data on LiV2(CO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293636.
The Materials Project. Materials Data on LiV2(CO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1293636
The Materials Project. 2020. "Materials Data on LiV2(CO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1293636. https://www.osti.gov/servlets/purl/1293636. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1293636,
title = {Materials Data on LiV2(CO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiV2(CO3)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share edges with three VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.23–2.46 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share an edgeedge with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.04 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share edges with two equivalent LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.07 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.50+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one C4+ atom.},
doi = {10.17188/1293636},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}