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Title: Materials Data on Li4V2(PO4)3 by Materials Project

Abstract

Li4V2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.71 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and faces with two equivalent VO6 octahedra. All Li–O bond lengths are 2.22 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.70 Å. V+2.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 2.06–2.11 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–45°. There is two shorter (1.54 Å)more » and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one V+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one V+2.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one V+2.50+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-770403
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; Li4V2(PO4)3; Li-O-P-V
OSTI Identifier:
1299760
DOI:
10.17188/1299760

Citation Formats

The Materials Project. Materials Data on Li4V2(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299760.
The Materials Project. Materials Data on Li4V2(PO4)3 by Materials Project. United States. doi:10.17188/1299760.
The Materials Project. 2020. "Materials Data on Li4V2(PO4)3 by Materials Project". United States. doi:10.17188/1299760. https://www.osti.gov/servlets/purl/1299760. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1299760,
title = {Materials Data on Li4V2(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4V2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.71 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and faces with two equivalent VO6 octahedra. All Li–O bond lengths are 2.22 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.70 Å. V+2.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 2.06–2.11 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–45°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one V+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one V+2.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one V+2.50+, and one P5+ atom.},
doi = {10.17188/1299760},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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