DOI: 10.17188/1300034
title: Materials Data on Li6MnAlO6 by Materials Project

description: Li6MnAlO6 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 MnO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–58°. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–62°. There are a spread of Li–O bond distances ranging from 1.88–2.15 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of Li–O bond distances ranging from 1.92–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–62°. There are a spread of Li–O bond distances ranging from 1.88–2.17 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of Li–O bond distances ranging from 1.92–1.97 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–59°. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–62°. There are a spread of Li–O bond distances ranging from 1.88–2.17 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–62°. There are a spread of Li–O bond distances ranging from 1.88–2.13 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–58°. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–59°. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–57°. There is three shorter (1.92 Å) and one longer (1.97 Å) Li–O bond length. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–56°. There are a spread of Li–O bond distances ranging from 1.92–1.97 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent AlO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.34 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent AlO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.34 Å. 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 MnO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–2.12 Å. 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 MnO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–2.12 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn3+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn3+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn3+, and one Al3+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn3+, and one Al3+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn3+, and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn3+, and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn3+, and one Al3+ atom.