Materials Data on LiAlCrO3 by Materials Project

Abstract

LiCrAlO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent AlO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.16 Å. Cr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.05–2.07 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent LiO4 tetrahedra and an edgeedge with one AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cr2+, and one Al3+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cr2+, and one Al3+ atom to form distorted edge-sharing OLiAlCr2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Al3+ atoms.