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Title: Materials Data on Li2V3O8 by Materials Project

Abstract

Li2V3O8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. There are six inequivalent V+4.67+ sites. In the first V+4.67+more » site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.83–2.05 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six LiO4 tetrahedra and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.74–2.12 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six LiO4 tetrahedra and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.77–2.14 Å. In the fourth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six LiO4 tetrahedra and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.74–2.12 Å. In the fifth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six LiO4 tetrahedra and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.77–2.13 Å. In the sixth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.83–2.04 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+ and three V+4.67+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+ and three V+4.67+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+4.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V+4.67+ atoms.« less

Publication Date:
Other Number(s):
mp-773325
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; Li2V3O8; Li-O-V
OSTI Identifier:
1301780
DOI:
10.17188/1301780

Citation Formats

The Materials Project. Materials Data on Li2V3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301780.
The Materials Project. Materials Data on Li2V3O8 by Materials Project. United States. doi:10.17188/1301780.
The Materials Project. 2020. "Materials Data on Li2V3O8 by Materials Project". United States. doi:10.17188/1301780. https://www.osti.gov/servlets/purl/1301780. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1301780,
title = {Materials Data on Li2V3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2V3O8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. There are six inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.83–2.05 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six LiO4 tetrahedra and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.74–2.12 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six LiO4 tetrahedra and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.77–2.14 Å. In the fourth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six LiO4 tetrahedra and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.74–2.12 Å. In the fifth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six LiO4 tetrahedra and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.77–2.13 Å. In the sixth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.83–2.04 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+ and three V+4.67+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+ and three V+4.67+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+4.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V+4.67+ atoms.},
doi = {10.17188/1301780},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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