DOI: 10.17188/1300013
title: Materials Data on Li3MnAl2O6 by Materials Project

description: Li3MnAl2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one AlO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.89–2.05 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with six AlO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.58 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one AlO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.88–2.03 Å. Mn3+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with six AlO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two equivalent LiO5 trigonal bipyramids. There are four shorter (1.93 Å) and one longer (2.61 Å) Mn–O bond lengths. 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 two equivalent AlO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, corners with three equivalent MnO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, corners with three equivalent MnO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.81 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn3+, and one Al3+ atom. In the third O2- site, O2- is bonded to two Li1+, one Mn3+, and one Al3+ atom to form distorted corner-sharing OLi2MnAl tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, one Mn3+, and one Al3+ atom to form distorted corner-sharing OLi2MnAl tetrahedra. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Mn3+, and two Al3+ atoms.