Materials Data on LiEr2S2O8F3 by Materials Project

Abstract

LiEr2S2O8F3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.12 Å) and two longer (2.51 Å) Li–O bond lengths. There are one shorter (1.97 Å) and two longer (2.48 Å) Li–F bond lengths. Er3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Er–O bond distances ranging from 2.22–2.36 Å. There are a spread of Er–F bond distances ranging from 2.25–2.44 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Er3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Er3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Er3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Er3+ atoms.