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Title: Materials Data on LiVP3HO10 by Materials Project

Abstract

LiVP3HO10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a water-like geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.65 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.01 Å) and two longer (2.06 Å) V–O bond lengths. 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 VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. There are five inequivalent O2- sites. In the firstmore » O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-774404
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; LiVP3HO10; H-Li-O-P-V
OSTI Identifier:
1302564
DOI:
10.17188/1302564

Citation Formats

The Materials Project. Materials Data on LiVP3HO10 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1302564.
The Materials Project. Materials Data on LiVP3HO10 by Materials Project. United States. doi:10.17188/1302564.
The Materials Project. 2017. "Materials Data on LiVP3HO10 by Materials Project". United States. doi:10.17188/1302564. https://www.osti.gov/servlets/purl/1302564. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1302564,
title = {Materials Data on LiVP3HO10 by Materials Project},
author = {The Materials Project},
abstractNote = {LiVP3HO10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a water-like geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.65 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.01 Å) and two longer (2.06 Å) V–O bond lengths. 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 VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom.},
doi = {10.17188/1302564},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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