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DOE OSTI2020

Materials Data on Li2AlCoO4 by Materials Project

Li2CoAlO4 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.13 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.86–1.90 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi2AlCo tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and one Al3+ atom to form corner-sharing OLi2AlCo tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlCo trigonal pyramids.

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DOE OSTI2020

Materials Data on Li2AlCoO4 by Materials Project

Li2CoAlO4 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with eight LiO4 tetrahedra. There is three shorter (1.88 Å) and one longer (1.89 Å) Co–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra and corners with eight LiO4 tetrahedra. All Al–O bond lengths are 1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form corner-sharing OLi2AlCo tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form corner-sharing OLi2AlCo tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form corner-sharing OLi2AlCo tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form corner-sharing OLi2AlCo tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2AlCoO4 by Materials Project

Li2CoAlO4 is beta beryllia-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, corners with four equivalent CoO4 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 1.96–2.22 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and corners with four equivalent LiO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 1.85–1.89 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form a mixture of corner and edge-sharing OLi2AlCo tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form a mixture of corner and edge-sharing OLi2AlCo tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form a mixture of distorted corner and edge-sharing OLi2AlCo trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form corner-sharing OLi2AlCo tetrahedra.

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DOE OSTI2020

Materials Data on Li9Al(CoO4)2 by Materials Project

Li9Al(CoO4)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 CoO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.01 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 1.93–2.40 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 CoO4 tetrahedra, corners with eight LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.13 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 CoO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.33 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with nine LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.07 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 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 Co–O bond distances ranging from 1.97–2.04 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 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 Co–O bond distances ranging from 1.95–2.02 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.78–1.83 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one Co2+, and one Al3+ atom. In the second O2- site, O2- is bonded to three Li1+, one Co2+, and one Al3+ atom to form distorted OLi3AlCo trigonal bipyramids that share corners with four equivalent OLi6Co pentagonal bipyramids and corners with three equivalent OLi2AlCo tetrahedra. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Co2+ atom. In the fourth O2- site, O2- is bonded to five Li1+ and one Co2+ atom to form distorted OLi5Co octahedra that share a cornercorner with one OLi2AlCo tetrahedra and edges with four equivalent OLi6Co pentagonal bipyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Co2+, and one Al3+ atom to form OLi2AlCo tetrahedra that share a cornercorner with one OLi5Co octahedra, corners with four equivalent OLi6Co pentagonal bipyramids, and corners with three equivalent OLi3AlCo trigonal bipyramids. The corner-sharing octahedral tilt angles are 79°. In the sixth O2- site, O2- is bonded to six Li1+ and one Co2+ atom to form distorted OLi6Co pentagonal bipyramids that share corners with two equivalent OLi6Co pentagonal bipyramids, corners with two equivalent OLi2AlCo tetrahedra, corners with two equivalent OLi3AlCo trigonal bipyramids, edges with two equivalent OLi5Co octahedra, and edges with two equivalent OLi6Co pentagonal bipyramids.

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Materials Data on Li3AlCoO4 by Materials Project

Li3CoAlO4 crystallizes in the tetragonal I4_1/a 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 LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent AlO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.19 Å. Co2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.98–2.08 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, and edges with two LiO4 trigonal pyramids. There is three shorter (1.78 Å) and one longer (1.80 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Co2+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi3AlCo trigonal bipyramids. In the second O2- site, O2- is bonded to three Li1+, one Co2+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi3AlCo trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Co2+, and one Al3+ atom. In the fourth O2- site, O2- is bonded to three Li1+, one Co2+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi3AlCo trigonal bipyramids.

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Materials Data on Li2AlCoO4 by Materials Project

Li2CoAlO4 is beta beryllia-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CoO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.13 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.86–1.90 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and corners with four equivalent LiO4 trigonal pyramids. There is three shorter (1.78 Å) and one longer (1.79 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlCo tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlCo tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi2AlCo trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form corner-sharing OLi2AlCo tetrahedra.

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Materials Data on Li5Al(Co2O5)2 by Materials Project

Li5Al(Co2O5)2 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are three shorter (2.11 Å) and three longer (2.12 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Li–O bond lengths are 2.12 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent AlO6 octahedra, edges with three equivalent CoO6 octahedra, edges with three equivalent AlO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are three shorter (2.12 Å) and three longer (2.16 Å) Li–O bond lengths. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. All Co–O bond lengths are 2.03 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.01 Å) and three longer (2.02 Å) Co–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Al–O bond lengths are 1.96 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co3+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Al3+ atoms to form a mixture of corner and edge-sharing OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co3+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co3+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co3+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

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Materials Data on Li2AlCoO4 by Materials Project

Li2CoAlO4 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent AlO6 octahedra, edges with three equivalent CoO6 octahedra, edges with three equivalent AlO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent AlO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are four shorter (2.00 Å) and two longer (2.03 Å) Co–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent AlO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There is four shorter (1.94 Å) and two longer (1.95 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, two equivalent Co3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi3AlCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three equivalent Li1+, one Co3+, and two equivalent Al3+ atoms to form a mixture of edge and corner-sharing OLi3Al2Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

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DOE OSTI2020

Materials Data on Li3Al2CoO6 by Materials Project

Li3CoAl2O6 is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent AlO6 octahedra, edges with three equivalent CoO6 octahedra, edges with three equivalent AlO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are three shorter (2.09 Å) and three longer (2.15 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent AlO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Li–O bond lengths are 2.15 Å. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Co–O bond lengths are 2.00 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Al–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co3+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Al3+ atoms to form a mixture of corner and edge-sharing OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Al3+ atoms to form a mixture of corner and edge-sharing OLi3Al3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Li2AlCoO4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

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DOE OSTI2020

Materials Data on Li2AlCoO4 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2AlCoO4 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2AlCoO4 by Materials Project

Li2CoAlO4 is Stannite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.90 Å) Co–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. All Al–O bond lengths are 1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and one Al3+ atom to form a mixture of distorted corner and edge-sharing OLi2AlCo tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and one Al3+ atom to form corner-sharing OLi2AlCo tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and one Al3+ atom to form corner-sharing OLi2AlCo tetrahedra.

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Materials Data on Li3Al2CoO6 by Materials Project

Li3CoAl2O6 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent AlO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five equivalent AlO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.09–2.16 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent AlO6 octahedra, edges with two equivalent AlO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are four shorter (2.15 Å) and two longer (2.16 Å) Li–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent AlO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are four shorter (2.00 Å) and two longer (2.02 Å) Co–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent AlO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Al–O bond distances ranging from 1.93–1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Al3+ atoms to form OLi3Al3 octahedra that share corners with six OLi3AlCo2 octahedra and edges with twelve OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Co3+, and one Al3+ atom to form a mixture of corner and edge-sharing OLi3AlCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Li1+, one Co3+, and two equivalent Al3+ atoms to form a mixture of corner and edge-sharing OLi3Al2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

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