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Title: Materials Data on Mn13Fe11O32 by Materials Project

Abstract

Mn13Fe11O32 is Hausmannite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Mn+2.38+ sites. In the first Mn+2.38+ site, Mn+2.38+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with five MnO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–71°. There are a spread of Mn–O bond distances ranging from 1.91–2.25 Å. In the second Mn+2.38+ site, Mn+2.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.27 Å. In the third Mn+2.38+ site, Mn+2.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.01–2.26 Å. In the fourth Mn+2.38+ site, Mn+2.38+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt anglesmore » range from 50–71°. There are a spread of Mn–O bond distances ranging from 1.90–2.27 Å. In the fifth Mn+2.38+ site, Mn+2.38+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four MnO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Mn–O bond distances ranging from 1.92–2.25 Å. In the sixth Mn+2.38+ site, Mn+2.38+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Mn–O bond distances ranging from 1.92–2.25 Å. In the seventh Mn+2.38+ site, Mn+2.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.28 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.37 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.82–2.33 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.30 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.82–2.34 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.83–2.36 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.27 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn+2.38+ and two Fe3+ atoms. In the second O2- site, O2- is bonded to two Mn+2.38+ and two Fe3+ atoms to form distorted corner-sharing OMn2Fe2 tetrahedra. In the third O2- site, O2- is bonded to three Mn+2.38+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OMn3Fe tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+2.38+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.38+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn+2.38+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded to two Mn+2.38+ and two Fe3+ atoms to form distorted OMn2Fe2 tetrahedra that share corners with three equivalent OMn2Fe2 tetrahedra and an edgeedge with one OMn3Fe tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.38+ and two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn+2.38+ and three Fe3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.38+ and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mn+2.38+ and three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.38+ and two Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn+2.38+ and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded to two Mn+2.38+ and two Fe3+ atoms to form distorted corner-sharing OMn2Fe2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Mn+2.38+ and two Fe3+ atoms to form distorted corner-sharing OMn2Fe2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn+2.38+ and two Fe3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-762538
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Mn13Fe11O32; Fe-Mn-O
OSTI Identifier:
1292714
DOI:
https://doi.org/10.17188/1292714

Citation Formats

The Materials Project. Materials Data on Mn13Fe11O32 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1292714.
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The Materials Project. Materials Data on Mn13Fe11O32 by Materials Project. United States. doi:https://doi.org/10.17188/1292714
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The Materials Project. 2019. "Materials Data on Mn13Fe11O32 by Materials Project". United States. doi:https://doi.org/10.17188/1292714. https://www.osti.gov/servlets/purl/1292714. Pub date:Fri Jan 11 00:00:00 EST 2019
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@article{osti_1292714,
title = {Materials Data on Mn13Fe11O32 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn13Fe11O32 is Hausmannite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Mn+2.38+ sites. In the first Mn+2.38+ site, Mn+2.38+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with five MnO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–71°. There are a spread of Mn–O bond distances ranging from 1.91–2.25 Å. In the second Mn+2.38+ site, Mn+2.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.27 Å. In the third Mn+2.38+ site, Mn+2.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.01–2.26 Å. In the fourth Mn+2.38+ site, Mn+2.38+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–71°. There are a spread of Mn–O bond distances ranging from 1.90–2.27 Å. In the fifth Mn+2.38+ site, Mn+2.38+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four MnO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Mn–O bond distances ranging from 1.92–2.25 Å. In the sixth Mn+2.38+ site, Mn+2.38+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Mn–O bond distances ranging from 1.92–2.25 Å. In the seventh Mn+2.38+ site, Mn+2.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.28 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.37 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.82–2.33 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.30 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.82–2.34 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.83–2.36 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.27 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn+2.38+ and two Fe3+ atoms. In the second O2- site, O2- is bonded to two Mn+2.38+ and two Fe3+ atoms to form distorted corner-sharing OMn2Fe2 tetrahedra. In the third O2- site, O2- is bonded to three Mn+2.38+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OMn3Fe tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+2.38+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.38+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn+2.38+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded to two Mn+2.38+ and two Fe3+ atoms to form distorted OMn2Fe2 tetrahedra that share corners with three equivalent OMn2Fe2 tetrahedra and an edgeedge with one OMn3Fe tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.38+ and two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn+2.38+ and three Fe3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.38+ and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mn+2.38+ and three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.38+ and two Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn+2.38+ and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded to two Mn+2.38+ and two Fe3+ atoms to form distorted corner-sharing OMn2Fe2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Mn+2.38+ and two Fe3+ atoms to form distorted corner-sharing OMn2Fe2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn+2.38+ and two Fe3+ atoms.},
doi = {10.17188/1292714},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jan 11 00:00:00 EST 2019},
month = {Fri Jan 11 00:00:00 EST 2019}
}
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DOI: https://doi.org/10.17188/1292714
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