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Title: Materials Data on Ti4(FeO4)3 by Materials Project

Abstract

Ti4(FeO4)3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 1.97 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 1.99 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Fe+2.67+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Fe+2.67+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Fe+2.67+ atom.

Publication Date:
Other Number(s):
mvc-14970
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; Ti4(FeO4)3; Fe-O-Ti
OSTI Identifier:
1319337
DOI:
https://doi.org/10.17188/1319337

Citation Formats

The Materials Project. Materials Data on Ti4(FeO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319337.
The Materials Project. Materials Data on Ti4(FeO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1319337
The Materials Project. 2020. "Materials Data on Ti4(FeO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1319337. https://www.osti.gov/servlets/purl/1319337. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1319337,
title = {Materials Data on Ti4(FeO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti4(FeO4)3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 1.97 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 1.99 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Fe+2.67+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Fe+2.67+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Fe+2.67+ atom.},
doi = {10.17188/1319337},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}