Materials Data on LiHo3Ge2(O4F)2 by Materials Project

Abstract

LiHo3(GeO4)2F2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four O2- atoms. All Li–O bond lengths are 2.12 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- and one F1- atom to form distorted HoO6F pentagonal bipyramids that share corners with two equivalent HoO6F pentagonal bipyramids, corners with four equivalent GeO4 tetrahedra, an edgeedge with one HoO6F pentagonal bipyramid, and an edgeedge with one GeO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.29–2.44 Å. The Ho–F bond length is 2.23 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ho–O bond distances ranging from 2.29–2.56 Å. Both Ho–F bond lengths are 2.24 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent HoO6F pentagonal bipyramids and an edgeedge with one HoO6F pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ho3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ho3+, and one Ge4+ atom. F1- is bonded in a bent 150 degrees geometry to two Ho3+ atoms.