DOI: 10.17188/1699327
title: Materials Data on MnFeNF6 by Materials Project

description: MnFeNF6 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. there are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent NF8 hexagonal bipyramids, corners with four FeF6 octahedra, an edgeedge with one NF8 hexagonal bipyramid, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 16–33°. There are a spread of Mn–F bond distances ranging from 1.91–1.98 Å. In the second Mn7+ site, Mn7+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent NF8 hexagonal bipyramids, corners with four FeF6 octahedra, an edgeedge with one NF8 hexagonal bipyramid, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 17–34°. There are a spread of Mn–F bond distances ranging from 1.91–1.98 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent NF8 hexagonal bipyramids, corners with four MnF6 octahedra, an edgeedge with one NF8 hexagonal bipyramid, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 17–33°. There are a spread of Fe–F bond distances ranging from 1.94–2.01 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent NF8 hexagonal bipyramids, corners with four MnF6 octahedra, an edgeedge with one NF8 hexagonal bipyramid, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 16–34°. There are a spread of Fe–F bond distances ranging from 1.94–2.01 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to eight F1- atoms to form distorted NF8 hexagonal bipyramids that share corners with four equivalent MnF6 octahedra, corners with four equivalent FeF6 octahedra, edges with two equivalent MnF6 octahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 62–74°. There are a spread of N–F bond distances ranging from 2.91–3.04 Å. In the second N3- site, N3- is bonded in a 6-coordinate geometry to twelve F1- atoms. There are a spread of N–F bond distances ranging from 2.83–3.22 Å. In the third N3- site, N3- is bonded to eight F1- atoms to form distorted NF8 hexagonal bipyramids that share corners with four equivalent MnF6 octahedra, corners with four equivalent FeF6 octahedra, edges with two equivalent MnF6 octahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 64–74°. There are a spread of N–F bond distances ranging from 2.89–3.12 Å. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to twelve F1- atoms. There are a spread of N–F bond distances ranging from 2.85–3.20 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to one Mn7+, one Fe2+, and two N3- atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn7+, one Fe2+, and one N3- atom. In the third F1- site, F1- is bonded in a linear geometry to one Mn7+, one Fe2+, and two N3- atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn7+, one Fe2+, and one N3- atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mn7+, one Fe2+, and one N3- atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mn7+, one Fe2+, and one N3- atom. In the seventh F1- site, F1- is bonded in a distorted linear geometry to one Mn7+, one Fe2+, and two N3- atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn7+, one Fe2+, and two N3- atoms. In the ninth F1- site, F1- is bonded in a distorted water-like geometry to one Mn7+, one Fe2+, and two N3- atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn7+, one Fe2+, and two N3- atoms. In the eleventh F1- site, F1- is bonded in a water-like geometry to one Mn7+, one Fe2+, and two N3- atoms. In the twelfth F1- site, F1- is bonded in a water-like geometry to one Mn7+, one Fe2+, and two N3- atoms.