Materials Data on YSO4F by Materials Project

Abstract

Y(SO4)F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.60 Å. There are one shorter (2.21 Å) and one longer (2.23 Å) Y–F bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one S6+ atom. F1- is bonded in a distorted linear geometry to two equivalent Y3+ atoms.