Materials Data on Mn3O5F by Materials Project
Mn3O5F is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. The Mn–F bond length is 2.03 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is four shorter (1.95 Å) and two longer (2.00 Å) Mn–O bond length. In the third Mn+3.67+ site, Mn+3.67+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. The Mn–F bond length is 2.02 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is two shorter (1.95 Å) and two longer (1.97 Å) Mn–O bond length. Both Mn–F bond lengths are 2.10 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. F1- is bonded in a 3-coordinate geometry to three Mn+3.67+ 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:
- 1293447
- Report Number(s):
- mp-763365
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Mn3O5F by Materials Project
Materials Data on Mn3O5F by Materials Project