Materials Data on Mn6O5F7 by Materials Project
Mn6O5F7 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mn+2.83+ sites. In the first Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is one shorter (1.92 Å) and one longer (1.93 Å) Mn–O bond length. There are two shorter (2.06 Å) and two longer (2.10 Å) Mn–F bond lengths. In the second Mn+2.83+ site, Mn+2.83+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight equivalent MnO3F3 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Mn–O bond length is 1.89 Å. There are one shorter (2.03 Å) and four longer (2.08 Å) Mn–F bond lengths. In the third Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There is two shorter (1.95 Å) and one longer (1.97 Å) Mn–O bond length. There are one shorter (2.11 Å) and two longer (2.26 Å) Mn–F bond lengths. In the fourth Mn+2.83+ site, Mn+2.83+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with eight equivalent MnO2F4 octahedra and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. All Mn–O bond lengths are 1.98 Å. Both Mn–F bond lengths are 2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1296204
- Report Number(s):
- mp-765691
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Mn6O5F7 by Materials Project
Materials Data on Mn6O5F7 by Materials Project