Materials Data on LiEr(SO4)2 by Materials Project

Abstract

LiEr(SO4)2 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. All Li–O bond lengths are 1.87 Å. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.40 Å) Er–O bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.52 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Er3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Er3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and one S6+ atom.