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Title: Materials Data on Ti4Fe(PO4)6 by Materials Project

Abstract

Ti4Fe(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (2.07 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.97 Å) Ti–O bond length. Fe2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Fe–O bond lengths are 2.26 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–44°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Fe2+, and one P5+more » atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1196389
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; Ti4Fe(PO4)6; Fe-O-P-Ti
OSTI Identifier:
1759646
DOI:
https://doi.org/10.17188/1759646

Citation Formats

The Materials Project. Materials Data on Ti4Fe(PO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759646.
The Materials Project. Materials Data on Ti4Fe(PO4)6 by Materials Project. United States. doi:https://doi.org/10.17188/1759646
The Materials Project. 2020. "Materials Data on Ti4Fe(PO4)6 by Materials Project". United States. doi:https://doi.org/10.17188/1759646. https://www.osti.gov/servlets/purl/1759646. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759646,
title = {Materials Data on Ti4Fe(PO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti4Fe(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (2.07 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.97 Å) Ti–O bond length. Fe2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Fe–O bond lengths are 2.26 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–44°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.},
doi = {10.17188/1759646},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}