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Title: Materials Data on LiVPO5 by Materials Project

Abstract

LiVOPO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.82 Å. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–2.06 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids and an edgeedge with one VO5 trigonal bipyramid. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one V4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to twomore » equivalent Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-772242
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; LiVPO5; Li-O-P-V
OSTI Identifier:
1301125
DOI:
10.17188/1301125

Citation Formats

The Materials Project. Materials Data on LiVPO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301125.
The Materials Project. Materials Data on LiVPO5 by Materials Project. United States. doi:10.17188/1301125.
The Materials Project. 2020. "Materials Data on LiVPO5 by Materials Project". United States. doi:10.17188/1301125. https://www.osti.gov/servlets/purl/1301125. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1301125,
title = {Materials Data on LiVPO5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiVOPO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.82 Å. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–2.06 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids and an edgeedge with one VO5 trigonal bipyramid. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one V4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom.},
doi = {10.17188/1301125},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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