Materials Data on MnOF by Materials Project
MnOF is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO3F3 octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. All Mn–O bond lengths are 1.97 Å. There are one shorter (2.25 Å) and one longer (2.31 Å) Mn–F bond lengths. In the second Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO4F2 octahedra and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.91 Å) and two longer (1.96 Å) Mn–O bond length. There are two shorter (2.07 Å) and one longer (2.15 Å) Mn–F bond lengths. In the third Mn3+ site, Mn3+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO4F2 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.91 Å) and one longer (1.94 Å) Mn–O bond length. There are two shorter (2.04 Å) and two longer (2.10 Å) Mn–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ 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:
- 1293362
- Report Number(s):
- mp-763268
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on MnOF by Materials Project
Materials Data on MnOF by Materials Project