Materials Data on YCrF5 by Materials Project

Abstract

YCrF5 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 CrF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are two shorter (2.12 Å) and four longer (2.19 Å) Y–F bond lengths. Cr2+ is bonded to six F1- atoms to form distorted CrF6 octahedra that share corners with six equivalent YF6 octahedra and edges with two equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are two shorter (1.96 Å) and four longer (2.47 Å) Cr–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 Cr2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Cr2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Y3+ and one Cr2+ 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 Cr2+ atoms. The F–Y bond length is 2.19 Å. Both F–Cr bond lengths are 2.47 Å.