U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiNb(PO3)4 by Materials Project
Abstract
LiNb(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.20 Å. Nb3+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.12–2.21 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NbO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–59°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–57°. There are a spread of P–Omore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-26767
- 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; LiNb(PO3)4; Li-Nb-O-P
- OSTI Identifier:
- 1201236
- DOI:
- https://doi.org/10.17188/1201236
Citation Formats
The Materials Project. Materials Data on LiNb(PO3)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1201236.
The Materials Project. Materials Data on LiNb(PO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1201236
The Materials Project. 2020.
"Materials Data on LiNb(PO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1201236. https://www.osti.gov/servlets/purl/1201236. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1201236,
title = {Materials Data on LiNb(PO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiNb(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.20 Å. Nb3+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.12–2.21 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NbO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–59°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–57°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb3+ and one P5+ atom.},
doi = {10.17188/1201236},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}