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Title: Materials Data on Mn3FeO8 by Materials Project

Abstract

Mn3FeO8 is trigonal omega-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+4.33+ sites. In the first Mn+4.33+ site, Mn+4.33+ 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 1.93–1.98 Å. In the second Mn+4.33+ site, Mn+4.33+ 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 1.93–1.98 Å. In the third Mn+4.33+ site, Mn+4.33+ 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 1.93–1.97 Å. In the fourth Mn+4.33+ site, Mn+4.33+ 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 1.93–1.97 Å. In the fifth Mn+4.33+ site, Mn+4.33+ is bonded to six O2- atoms tomore » 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 1.92–1.98 Å. In the sixth Mn+4.33+ site, Mn+4.33+ 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 1.92–1.98 Å. In the seventh Mn+4.33+ site, Mn+4.33+ 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 1.94–1.96 Å. In the eighth Mn+4.33+ site, Mn+4.33+ 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 1.92–1.98 Å. In the ninth Mn+4.33+ site, Mn+4.33+ 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 1.93–1.98 Å. In the tenth Mn+4.33+ site, Mn+4.33+ 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 1.92–1.98 Å. In the eleventh Mn+4.33+ site, Mn+4.33+ 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 1.92–1.98 Å. In the twelfth Mn+4.33+ site, Mn+4.33+ 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 1.93–1.96 Å. There are four inequivalent Fe3+ sites. In the first 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 1.92–2.04 Å. In the second 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 1.92–2.03 Å. In the third 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 1.93–2.04 Å. In the fourth 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 1.93–2.05 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+4.33+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mn+4.33+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+4.33+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+4.33+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.33+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.33+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+4.33+ and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+4.33+ and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.33+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+4.33+ and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.33+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+4.33+ and one Fe3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.33+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.33+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-771261
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; Mn3FeO8; Fe-Mn-O
OSTI Identifier:
1300404
DOI:
https://doi.org/10.17188/1300404

Citation Formats

The Materials Project. Materials Data on Mn3FeO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300404.
The Materials Project. Materials Data on Mn3FeO8 by Materials Project. United States. doi:https://doi.org/10.17188/1300404
The Materials Project. 2020. "Materials Data on Mn3FeO8 by Materials Project". United States. doi:https://doi.org/10.17188/1300404. https://www.osti.gov/servlets/purl/1300404. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1300404,
title = {Materials Data on Mn3FeO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn3FeO8 is trigonal omega-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+4.33+ sites. In the first Mn+4.33+ site, Mn+4.33+ 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 1.93–1.98 Å. In the second Mn+4.33+ site, Mn+4.33+ 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 1.93–1.98 Å. In the third Mn+4.33+ site, Mn+4.33+ 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 1.93–1.97 Å. In the fourth Mn+4.33+ site, Mn+4.33+ 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 1.93–1.97 Å. In the fifth Mn+4.33+ site, Mn+4.33+ 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 1.92–1.98 Å. In the sixth Mn+4.33+ site, Mn+4.33+ 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 1.92–1.98 Å. In the seventh Mn+4.33+ site, Mn+4.33+ 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 1.94–1.96 Å. In the eighth Mn+4.33+ site, Mn+4.33+ 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 1.92–1.98 Å. In the ninth Mn+4.33+ site, Mn+4.33+ 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 1.93–1.98 Å. In the tenth Mn+4.33+ site, Mn+4.33+ 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 1.92–1.98 Å. In the eleventh Mn+4.33+ site, Mn+4.33+ 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 1.92–1.98 Å. In the twelfth Mn+4.33+ site, Mn+4.33+ 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 1.93–1.96 Å. There are four inequivalent Fe3+ sites. In the first 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 1.92–2.04 Å. In the second 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 1.92–2.03 Å. In the third 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 1.93–2.04 Å. In the fourth 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 1.93–2.05 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+4.33+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mn+4.33+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+4.33+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+4.33+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.33+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.33+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+4.33+ and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+4.33+ and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.33+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+4.33+ and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.33+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+4.33+ and one Fe3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.33+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+4.33+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+4.33+ and one Fe3+ atom.},
doi = {10.17188/1300404},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}