Materials Data on LiHo(SO4)2 by Materials Project

Abstract

LiHo(SO4)2 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.87 Å. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.41 Å) Ho–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 two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ho3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and one S6+ atom.