Materials Data on Fe4O3F5 by Materials Project

Abstract

Fe4O3F5 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles are 48°. Both Fe–O bond lengths are 2.02 Å. There are two shorter (2.14 Å) and two longer (2.21 Å) Fe–F bond lengths. In the second Fe+2.75+ site, Fe+2.75+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. Both Fe–O bond lengths are 1.95 Å. There are two shorter (2.04 Å) and two longer (2.08 Å) Fe–F bond lengths. In the third Fe+2.75+ site, Fe+2.75+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. Both Fe–O bond lengths are 1.95 Å. There are a spread of Fe–F bond distances ranging from 1.97–2.15 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There is one shorter (1.85 Å) and two longer (2.01 Å) Fe–O bond length. There are two shorter (2.11 Å) and one longer (2.49 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Fe+2.75+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms.