Materials Data on YFeF5 by Materials Project

Abstract

YFeF5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with two equivalent YF6 octahedra and corners with six equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are a spread of Y–F bond distances ranging from 2.12–2.22 Å. Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with six equivalent YF6 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are two shorter (1.93 Å) and four longer (2.48 Å) Fe–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Y3+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Fe2+ atoms. The F–Y bond length is 2.20 Å. Both F–Fe bond lengths are 2.48 Å.