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Title: Materials Data on TiFe3(PO4)6 by Materials Project

Abstract

TiFe3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.97 Å) Ti–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 (1.98 Å) and three longer (1.99 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. All Fe–O bond lengths are 2.01 Å. 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 (1.98 Å) and three longer (1.99 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 TiO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–32°. There aremore » a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There is three shorter (1.53 Å) and one longer (1.56 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 Ti 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 Ti 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-775272
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; TiFe3(PO4)6; Fe-O-P-Ti
OSTI Identifier:
1302981
DOI:
10.17188/1302981

Citation Formats

The Materials Project. Materials Data on TiFe3(PO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302981.
The Materials Project. Materials Data on TiFe3(PO4)6 by Materials Project. United States. doi:10.17188/1302981.
The Materials Project. 2020. "Materials Data on TiFe3(PO4)6 by Materials Project". United States. doi:10.17188/1302981. https://www.osti.gov/servlets/purl/1302981. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1302981,
title = {Materials Data on TiFe3(PO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {TiFe3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.97 Å) Ti–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 (1.98 Å) and three longer (1.99 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. All Fe–O bond lengths are 2.01 Å. 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 (1.98 Å) and three longer (1.99 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 TiO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–32°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There is three shorter (1.53 Å) and one longer (1.56 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 Ti 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 Ti 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 = {10.17188/1302981},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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