Materials Data on Mn3(O2F)2 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1293368· OSTI ID:1293368

Mn3(O2F)2 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ 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 48–52°. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. Both Mn–F bond lengths are 2.05 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to four equivalent 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 48–51°. All Mn–O bond lengths are 1.96 Å. Both Mn–F bond lengths are 2.24 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Mn+3.33+ atoms. F1- is bonded in a 3-coordinate geometry to three Mn+3.33+ 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: 1293368
• Report Number(s): mp-763274
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Mn-O
Mn3(O2F)2
crystal structure