Materials Data on Mn3(O2F)2 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1307529· OSTI ID:1307529

Mn3(O2F)2 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 51–56°. There is two shorter (1.98 Å) and two longer (2.00 Å) Mn–O bond length. Both Mn–F bond lengths are 2.19 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. There are one shorter (2.07 Å) and one longer (2.08 Å) Mn–F bond lengths. In the third 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 48–51°. There is two shorter (1.98 Å) and two longer (2.00 Å) Mn–O bond length. Both Mn–F bond lengths are 2.10 Å. In the fourth Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. There are one shorter (2.03 Å) and one longer (2.05 Å) Mn–F bond lengths. There are four 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 Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.33+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms. In the second F1- site, 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: 1307529
• Report Number(s): mp-781677
• Country of Publication: United States
• Language: English

Related Subjects

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