DOI: 10.17188/1299879
title: Materials Data on Li6AlCrO6 by Materials Project

description: Li6CrAlO6 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 CrO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–58°. There are a spread of Li–O bond distances ranging from 1.89–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–58°. There are a spread of Li–O bond distances ranging from 1.89–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–58°. There are a spread of Li–O bond distances ranging from 1.89–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of Li–O bond distances ranging from 1.89–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–58°. There are a spread of Li–O bond distances ranging from 1.89–2.05 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of Li–O bond distances ranging from 1.89–2.07 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–58°. There are a spread of Li–O bond distances ranging from 1.89–2.07 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–58°. There are a spread of Li–O bond distances ranging from 1.89–2.05 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–58°. There are a spread of Li–O bond distances ranging from 1.89–2.06 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of Li–O bond distances ranging from 1.89–2.07 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–58°. There are a spread of Li–O bond distances ranging from 1.89–2.07 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–58°. There are a spread of Li–O bond distances ranging from 1.89–2.07 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent AlO6 octahedra, and edges with six LiO4 tetrahedra. There are four shorter (2.08 Å) and two longer (2.09 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent AlO6 octahedra, and edges with six LiO4 tetrahedra. There are four shorter (2.08 Å) and two longer (2.09 Å) Cr–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent CrO6 octahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.97 Å) and four longer (1.98 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent CrO6 octahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.97 Å) and four longer (1.98 Å) Al–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cr3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cr3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cr3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cr3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cr3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cr3+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cr3+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cr3+, and one Al3+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cr3+, and one Al3+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cr3+, and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cr3+, and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cr3+, and one Al3+ atom.