DOI: 10.17188/1269766
title: Materials Data on KLi4AlO4 by Materials Project

description: KLi4AlO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to one Li1+ and eight O2- atoms. The K–Li bond length is 2.94 Å. There are a spread of K–O bond distances ranging from 2.87–3.28 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.16 Å. There are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four LiKO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.14 Å. In the fourth Li1+ site, Li1+ is bonded to one K1+ and four O2- atoms to form distorted LiKO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with two LiKO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.55 Å. In the eighth 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 1.97–2.28 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with five LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.78–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with seven LiO4 tetrahedra and edges with four LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to one K1+, five Li1+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, five Li1+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, four Li1+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, four Li1+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, four Li1+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+, three Li1+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three K1+, three Li1+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+, four Li1+, and one Al3+ atom.