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Title: Materials Data on Li5VP2O9 by Materials Project

Abstract

Li5VO(PO4)2 is Aluminum carbonitride-derived structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent PO4 tetrahedra. All Li–O bond lengths are 1.99 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.35 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.99 Å) and four longer (2.07 Å) V–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to twomore » equivalent Li1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with two equivalent OLi4V2 octahedra, corners with two equivalent OLi3P tetrahedra, and edges with two equivalent OLi3P tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the third O2- site, O2- is bonded to four equivalent Li1+ and two equivalent V3+ atoms to form OLi4V2 octahedra that share corners with two equivalent OLi4V2 octahedra and corners with eight equivalent OLi3P tetrahedra. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-645938
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; Li5VP2O9; Li-O-P-V
OSTI Identifier:
1280593
DOI:
https://doi.org/10.17188/1280593

Citation Formats

The Materials Project. Materials Data on Li5VP2O9 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1280593.
The Materials Project. Materials Data on Li5VP2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1280593
The Materials Project. 2017. "Materials Data on Li5VP2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1280593. https://www.osti.gov/servlets/purl/1280593. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1280593,
title = {Materials Data on Li5VP2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5VO(PO4)2 is Aluminum carbonitride-derived structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent PO4 tetrahedra. All Li–O bond lengths are 1.99 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.35 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.99 Å) and four longer (2.07 Å) V–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with two equivalent OLi4V2 octahedra, corners with two equivalent OLi3P tetrahedra, and edges with two equivalent OLi3P tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the third O2- site, O2- is bonded to four equivalent Li1+ and two equivalent V3+ atoms to form OLi4V2 octahedra that share corners with two equivalent OLi4V2 octahedra and corners with eight equivalent OLi3P tetrahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1280593},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}