Materials Data on Li7La3Hf2O12 by Materials Project

Abstract

Li7La3Hf2O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent HfO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Li–O bond lengths are 1.93 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.53 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.21 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.54 Å) and four longer (2.64 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.65 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent LiO4 tetrahedra. There are two shorter (2.10 Å) and four longer (2.11 Å) Hf–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Hf4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent La3+, and one Hf4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two La3+, and one Hf4+ atom.