Materials Data on NaMnFeF6 by Materials Project
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.