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Title: Materials Data on LiNbCo3(PO4)6 by Materials Project

Abstract

LiNbCo3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.07 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.01 Å) Nb–O bond length. There are three inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.07 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (1.99 Å) Co–O bond length. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.96 Å) and three longer (1.97 Å) Co–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to formmore » PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of P–O bond distances ranging from 1.53–1.56 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 and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–33°. There is three shorter (1.53 Å) and one longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1176608
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; LiNbCo3(PO4)6; Co-Li-Nb-O-P
OSTI Identifier:
1685975
DOI:
https://doi.org/10.17188/1685975

Citation Formats

The Materials Project. Materials Data on LiNbCo3(PO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685975.
The Materials Project. Materials Data on LiNbCo3(PO4)6 by Materials Project. United States. doi:https://doi.org/10.17188/1685975
The Materials Project. 2020. "Materials Data on LiNbCo3(PO4)6 by Materials Project". United States. doi:https://doi.org/10.17188/1685975. https://www.osti.gov/servlets/purl/1685975. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1685975,
title = {Materials Data on LiNbCo3(PO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiNbCo3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.07 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.01 Å) Nb–O bond length. There are three inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.07 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (1.99 Å) Co–O bond length. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.96 Å) and three longer (1.97 Å) Co–O bond length. 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 NbO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of P–O bond distances ranging from 1.53–1.56 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 and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–33°. There is three shorter (1.53 Å) and one longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom.},
doi = {10.17188/1685975},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}