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Title: Materials Data on Ti2MnFeO6 by Materials Project

Abstract

Ti2MnFeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 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 distorted TiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with six equivalent MnO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (1.91 Å) and three longer (2.11 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with six equivalent FeO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are three shorter (1.90 Å) and three longer (2.12 Å) Ti–O bond lengths. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are three shorter (2.13 Å)more » and three longer (2.28 Å) Mn–O bond lengths. Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent MnO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are three shorter (2.08 Å) and three longer (2.23 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+, one Mn2+, and one Fe2+ atom. In the second O2- site, O2- is bonded to two Ti4+, one Mn2+, and one Fe2+ atom to form a mixture of distorted edge and corner-sharing OTi2MnFe trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-1217127
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; Ti2MnFeO6; Fe-Mn-O-Ti
OSTI Identifier:
1677689
DOI:
https://doi.org/10.17188/1677689

Citation Formats

The Materials Project. Materials Data on Ti2MnFeO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677689.
The Materials Project. Materials Data on Ti2MnFeO6 by Materials Project. United States. doi:https://doi.org/10.17188/1677689
The Materials Project. 2020. "Materials Data on Ti2MnFeO6 by Materials Project". United States. doi:https://doi.org/10.17188/1677689. https://www.osti.gov/servlets/purl/1677689. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1677689,
title = {Materials Data on Ti2MnFeO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti2MnFeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 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 distorted TiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with six equivalent MnO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (1.91 Å) and three longer (2.11 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with six equivalent FeO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are three shorter (1.90 Å) and three longer (2.12 Å) Ti–O bond lengths. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are three shorter (2.13 Å) and three longer (2.28 Å) Mn–O bond lengths. Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent MnO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are three shorter (2.08 Å) and three longer (2.23 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+, one Mn2+, and one Fe2+ atom. In the second O2- site, O2- is bonded to two Ti4+, one Mn2+, and one Fe2+ atom to form a mixture of distorted edge and corner-sharing OTi2MnFe trigonal pyramids.},
doi = {10.17188/1677689},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}