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Title: Materials Data on Ti2Fe(PO4)3 by Materials Project

Abstract

Ti2Fe(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.93 Å) and three longer (2.08 Å) Ti–O bond lengths. Fe3+ is bonded to six equivalent O2- atoms to form distorted FeO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent TiO6 octahedra. All Fe–O bond lengths are 2.21 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–48°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti3+, one Fe3+, and one P5+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-778242
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; Ti2Fe(PO4)3; Fe-O-P-Ti
OSTI Identifier:
1305480
DOI:
10.17188/1305480

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ti2Fe(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305480.
Persson, Kristin, & Project, Materials. Materials Data on Ti2Fe(PO4)3 by Materials Project. United States. doi:10.17188/1305480.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ti2Fe(PO4)3 by Materials Project". United States. doi:10.17188/1305480. https://www.osti.gov/servlets/purl/1305480. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1305480,
title = {Materials Data on Ti2Fe(PO4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ti2Fe(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.93 Å) and three longer (2.08 Å) Ti–O bond lengths. Fe3+ is bonded to six equivalent O2- atoms to form distorted FeO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent TiO6 octahedra. All Fe–O bond lengths are 2.21 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–48°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti3+, one Fe3+, and one P5+ atom.},
doi = {10.17188/1305480},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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