Materials Data on YSnF5 by Materials Project

Abstract

YSnF5 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 SnF6 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of Y–F bond distances ranging from 2.16–2.22 Å. Sn2+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with six equivalent YF6 octahedra and edges with two equivalent SnF6 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. There are two shorter (2.30 Å) and four longer (2.58 Å) Sn–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Sn2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Y3+ and one Sn2+ 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 Sn2+ atoms. The F–Y bond length is 2.22 Å. Both F–Sn bond lengths are 2.58 Å. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Sn2+ atoms. The F–Y bond length is 2.22 Å. Both F–Sn bond lengths are 2.58 Å.