Materials Data on GdSO4F by Materials Project

Abstract

GdSO4F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.61 Å. There are one shorter (2.25 Å) and one longer (2.26 Å) Gd–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 Gd3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. F1- is bonded in a distorted linear geometry to two equivalent Gd3+ atoms.