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Title: Materials Data on Mn2NbFeO6 by Materials Project

Abstract

NbMn2FeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are three shorter (1.96 Å) and three longer (2.11 Å) Nb–O bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.13 Å) and three longer (2.40 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.15 Å) and three longer (2.31 Å) Mn–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are three shorter (1.98 Å) and three longer (2.15 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 one Nb5+, two Mn2+, and one Fe3+ atom. In the second O2- site, O2- is bonded in amore » distorted see-saw-like geometry to one Nb5+, two Mn2+, and one Fe3+ atom.« less

Publication Date:
Other Number(s):
mp-1221840
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; Mn2NbFeO6; Fe-Mn-Nb-O
OSTI Identifier:
1759398
DOI:
https://doi.org/10.17188/1759398

Citation Formats

The Materials Project. Materials Data on Mn2NbFeO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759398.
The Materials Project. Materials Data on Mn2NbFeO6 by Materials Project. United States. doi:https://doi.org/10.17188/1759398
The Materials Project. 2020. "Materials Data on Mn2NbFeO6 by Materials Project". United States. doi:https://doi.org/10.17188/1759398. https://www.osti.gov/servlets/purl/1759398. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759398,
title = {Materials Data on Mn2NbFeO6 by Materials Project},
author = {The Materials Project},
abstractNote = {NbMn2FeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are three shorter (1.96 Å) and three longer (2.11 Å) Nb–O bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.13 Å) and three longer (2.40 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.15 Å) and three longer (2.31 Å) Mn–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are three shorter (1.98 Å) and three longer (2.15 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 one Nb5+, two Mn2+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Nb5+, two Mn2+, and one Fe3+ atom.},
doi = {10.17188/1759398},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}