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Title: Materials Data on LiNb2(PO4)3 by Materials Project

Abstract

LiNb2(PO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.65 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.01–2.13 Å. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.02–2.14 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There is three shorter (1.54 Å) and one longer (1.55 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 four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–39°. There is two shorter (1.54 Å) andmore » two longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-26533
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; LiNb2(PO4)3; Li-Nb-O-P
OSTI Identifier:
1201188
DOI:
https://doi.org/10.17188/1201188

Citation Formats

The Materials Project. Materials Data on LiNb2(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201188.
The Materials Project. Materials Data on LiNb2(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1201188
The Materials Project. 2020. "Materials Data on LiNb2(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1201188. https://www.osti.gov/servlets/purl/1201188. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1201188,
title = {Materials Data on LiNb2(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiNb2(PO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.65 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.01–2.13 Å. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.02–2.14 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There is three shorter (1.54 Å) and one longer (1.55 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 four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–39°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom.},
doi = {10.17188/1201188},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}