Materials Data on Mn13Fe11O32 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1292714· OSTI ID:1292714

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.

• 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: 1292714
• Report Number(s): mp-762538
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Mn-O
Mn13Fe11O32
crystal structure