DOI: 10.17188/1299834
title: Materials Data on Li9Al(NiO4)2 by Materials Project

description: Li9Al(NiO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.02 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.36 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with four NiO4 tetrahedra, corners with eight LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.10 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.83 Å) and two longer (1.93 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with two equivalent NiO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.30 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two NiO4 tetrahedra, corners with nine LiO4 tetrahedra, an edgeedge with one NiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three equivalent AlO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.95–2.02 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with ten LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.94–2.00 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four NiO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one Ni2+, and one Al3+ atom. In the second O2- site, O2- is bonded to three Li1+, one Ni2+, and one Al3+ atom to form distorted OLi3AlNi trigonal bipyramids that share corners with four equivalent OLi6Ni pentagonal bipyramids and corners with three equivalent OLi2AlNi tetrahedra. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Ni2+ atom. In the fourth O2- site, O2- is bonded to five Li1+ and one Ni2+ atom to form distorted OLi5Ni octahedra that share a cornercorner with one OLi2AlNi tetrahedra and edges with four equivalent OLi6Ni pentagonal bipyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Ni2+, and one Al3+ atom to form OLi2AlNi tetrahedra that share a cornercorner with one OLi5Ni octahedra, corners with four equivalent OLi6Ni pentagonal bipyramids, and corners with three equivalent OLi3AlNi trigonal bipyramids. The corner-sharing octahedral tilt angles are 80°. In the sixth O2- site, O2- is bonded to six Li1+ and one Ni2+ atom to form distorted OLi6Ni pentagonal bipyramids that share corners with two equivalent OLi6Ni pentagonal bipyramids, corners with two equivalent OLi2AlNi tetrahedra, corners with two equivalent OLi3AlNi trigonal bipyramids, edges with two equivalent OLi5Ni octahedra, and edges with two equivalent OLi6Ni pentagonal bipyramids.