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Title: Materials Data on Mn7Fe3O20 by Materials Project

Abstract

Mn7Fe3O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mn+4.43+ sites. In the first Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.75–2.15 Å. In the second Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.15 Å. In the third Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.16 Å. In the fourth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.13 Å. In the fifth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedramore » that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.13 Å. In the sixth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.75–2.15 Å. In the seventh Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with three MnO6 octahedra and edges with three FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.16 Å. In the eighth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three MnO6 octahedra and edges with three FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.14 Å. In the ninth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three MnO6 octahedra and edges with three FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.14 Å. In the tenth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.14 Å. In the eleventh Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with three MnO6 octahedra and edges with three FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.16 Å. In the twelfth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.16 Å. In the thirteenth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.76–2.18 Å. In the fourteenth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.76–2.18 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 an edgeedge with one FeO6 octahedra and edges with five MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.81–2.24 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.81–2.24 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.80–2.22 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.79–2.19 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.80–2.18 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.79–2.19 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.43+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.43+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+4.43+ and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.43+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.43+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.43+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+4.43+ and two Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.43+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.43+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.43+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+4.43+ and two Fe3+ atoms. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+4.43+ and two Fe3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-777317
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; Mn7Fe3O20; Fe-Mn-O
OSTI Identifier:
1305032
DOI:
10.17188/1305032

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Mn7Fe3O20 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305032.
Persson, Kristin, & Project, Materials. Materials Data on Mn7Fe3O20 by Materials Project. United States. doi:10.17188/1305032.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Mn7Fe3O20 by Materials Project". United States. doi:10.17188/1305032. https://www.osti.gov/servlets/purl/1305032. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1305032,
title = {Materials Data on Mn7Fe3O20 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Mn7Fe3O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mn+4.43+ sites. In the first Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.75–2.15 Å. In the second Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.15 Å. In the third Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.16 Å. In the fourth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.13 Å. In the fifth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.13 Å. In the sixth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.75–2.15 Å. In the seventh Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with three MnO6 octahedra and edges with three FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.16 Å. In the eighth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three MnO6 octahedra and edges with three FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.14 Å. In the ninth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three MnO6 octahedra and edges with three FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.14 Å. In the tenth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.14 Å. In the eleventh Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with three MnO6 octahedra and edges with three FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.16 Å. In the twelfth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.16 Å. In the thirteenth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.76–2.18 Å. In the fourteenth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with two FeO6 octahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.76–2.18 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 an edgeedge with one FeO6 octahedra and edges with five MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.81–2.24 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.81–2.24 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.80–2.22 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.79–2.19 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.80–2.18 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.79–2.19 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.43+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.43+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+4.43+ and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.43+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.43+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.43+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+4.43+ and two Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.43+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.43+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.43+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.43+ and one Fe3+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+4.43+ and two Fe3+ atoms. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+4.43+ and two Fe3+ atoms.},
doi = {10.17188/1305032},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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