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Title: Materials Data on NbFe3(PO4)6 by Materials Project

Abstract

NbFe3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (2.00 Å) Nb–O bond length. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.99 Å) and three longer (2.00 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.01 Å) Fe–O bond lengths. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.99 Å) and three longer (2.00 Å) Fe–O bond length. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedramore » tilt angles range from 20–32°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–30°. There is three shorter (1.53 Å) and one longer (1.57 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom.« less

Publication Date:
Other Number(s):
mp-775868
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; NbFe3(PO4)6; Fe-Nb-O-P
OSTI Identifier:
1303772
DOI:
https://doi.org/10.17188/1303772

Citation Formats

The Materials Project. Materials Data on NbFe3(PO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1303772.
The Materials Project. Materials Data on NbFe3(PO4)6 by Materials Project. United States. doi:https://doi.org/10.17188/1303772
The Materials Project. 2020. "Materials Data on NbFe3(PO4)6 by Materials Project". United States. doi:https://doi.org/10.17188/1303772. https://www.osti.gov/servlets/purl/1303772. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1303772,
title = {Materials Data on NbFe3(PO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {NbFe3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (2.00 Å) Nb–O bond length. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.99 Å) and three longer (2.00 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.01 Å) Fe–O bond lengths. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.99 Å) and three longer (2.00 Å) Fe–O bond length. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–30°. There is three shorter (1.53 Å) and one longer (1.57 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nb and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom.},
doi = {10.17188/1303772},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}