Materials Data on NaMnFeF6 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1709409· OSTI ID:1709409

NaMnFeF6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent FeF6 octahedra, corners with six equivalent MnF6 octahedra, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Na–F bond distances ranging from 2.30–2.45 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with six equivalent NaF6 octahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Mn–F bond distances ranging from 2.14–2.19 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent NaF6 octahedra and edges with three equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There is three shorter (1.96 Å) and three longer (1.97 Å) Fe–F bond length. In the second Fe3+ site, Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent MnF6 octahedra and edges with three equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Fe–F bond lengths are 1.96 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Mn2+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Mn2+, and one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Mn2+, and one Fe3+ atom.

• 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: 1709409
• Report Number(s): mp-1209999
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Fe-Mn-Na
NaMnFeF6
crystal structure