Materials Data on Mn7Fe3O20 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1305032· OSTI ID:1305032

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1305032
• Report Number(s): mp-777317
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Mn-O
Mn7Fe3O20
crystal structure