DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on VFe5(PO4)6 by Materials Project

Abstract

VFe5(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There is three shorter (1.88 Å) and three longer (2.01 Å) V–O bond length. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one FeO6 octahedra. There are three shorter (2.16 Å) and three longer (2.18 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.94 Å) and three longer (2.16 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and faces with two FeO6 octahedra. All Fe–O bond lengths are 2.09 Å. In the fourth Fe3+ site, Fe3+ is bonded to sixmore » O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There is three shorter (1.92 Å) and three longer (2.07 Å) Fe–O bond length. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.93 Å) and three longer (2.13 Å) Fe–O bond lengths. 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 VO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–56°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-782634
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; VFe5(PO4)6; Fe-O-P-V
OSTI Identifier:
1307635
DOI:
https://doi.org/10.17188/1307635

Citation Formats

The Materials Project. Materials Data on VFe5(PO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1307635.
The Materials Project. Materials Data on VFe5(PO4)6 by Materials Project. United States. doi:https://doi.org/10.17188/1307635
The Materials Project. 2020. "Materials Data on VFe5(PO4)6 by Materials Project". United States. doi:https://doi.org/10.17188/1307635. https://www.osti.gov/servlets/purl/1307635. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1307635,
title = {Materials Data on VFe5(PO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {VFe5(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There is three shorter (1.88 Å) and three longer (2.01 Å) V–O bond length. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one FeO6 octahedra. There are three shorter (2.16 Å) and three longer (2.18 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.94 Å) and three longer (2.16 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and faces with two FeO6 octahedra. All Fe–O bond lengths are 2.09 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There is three shorter (1.92 Å) and three longer (2.07 Å) Fe–O bond length. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.93 Å) and three longer (2.13 Å) Fe–O bond lengths. 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 VO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–56°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.},
doi = {10.17188/1307635},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}