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Title: Materials Data on Li2Nb(PO4)2 by Materials Project

Abstract

Li2Nb(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NbO6 octahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one NbO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 1.87–2.21 Å. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 2.05–2.15 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, onemore » Nb4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Nb4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb4+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-26721
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; Li2Nb(PO4)2; Li-Nb-O-P
OSTI Identifier:
1201225
DOI:
10.17188/1201225

Citation Formats

The Materials Project. Materials Data on Li2Nb(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201225.
The Materials Project. Materials Data on Li2Nb(PO4)2 by Materials Project. United States. doi:10.17188/1201225.
The Materials Project. 2020. "Materials Data on Li2Nb(PO4)2 by Materials Project". United States. doi:10.17188/1201225. https://www.osti.gov/servlets/purl/1201225. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1201225,
title = {Materials Data on Li2Nb(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Nb(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one NbO6 octahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one NbO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 1.87–2.21 Å. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 2.05–2.15 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Nb4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb4+, and one P5+ atom.},
doi = {10.17188/1201225},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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