U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2Nb(PO4)2 by Materials Project
Abstract
Li2Nb(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.32 Å. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.07–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. 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 distorted trigonal planar geometry to one Li1+, one Nb4+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-760377
- 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; Li2Nb(PO4)2; Li-Nb-O-P
- OSTI Identifier:
- 1291616
- DOI:
- https://doi.org/10.17188/1291616
Citation Formats
The Materials Project. Materials Data on Li2Nb(PO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1291616.
The Materials Project. Materials Data on Li2Nb(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1291616
The Materials Project. 2020.
"Materials Data on Li2Nb(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1291616. https://www.osti.gov/servlets/purl/1291616. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1291616,
title = {Materials Data on Li2Nb(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Nb(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.32 Å. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.07–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. 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 distorted trigonal planar geometry to one Li1+, one Nb4+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom.},
doi = {10.17188/1291616},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}