Materials Data on Li2Hf2O5 by Materials Project

Abstract

Li2Hf2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.13 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.56 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 1.92–2.47 Å. In the second Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 1.97–2.31 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OLi4Hf trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Hf4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Hf4+ atoms. In the fifth O2- site, O2- is bonded to four Li1+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OLi4Hf trigonal bipyramids.