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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2AlNiO4 by Materials Project

Li2NiAlO4 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 NiO4 tetrahedra, and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.00 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 NiO4 tetrahedra, and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.02 Å. Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.85–1.87 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent NiO4 tetrahedra and corners with eight LiO4 tetrahedra. There is one shorter (1.78 Å) and three 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 Ni3+, and one Al3+ atom to form corner-sharing OLi2AlNi tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Ni3+, and one Al3+ atom to form corner-sharing OLi2AlNi tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Ni3+, and one Al3+ atom to form corner-sharing OLi2AlNi tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Ni3+, and one Al3+ atom to form corner-sharing OLi2AlNi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AlNiO4 by Materials Project

Li2NiAlO4 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 NiO4 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 1.94–2.03 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 NiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one NiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. Ni3+ is bonded to four O2- atoms to form NiO4 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 Ni–O bond distances ranging from 1.86–1.88 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent NiO4 tetrahedra, and corners with four equivalent LiO4 trigonal pyramids. 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 Ni3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlNi tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Ni3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlNi tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Ni3+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi2AlNi trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Ni3+, and one Al3+ atom to form corner-sharing OLi2AlNi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3AlNiO4 by Materials Project

Li3NiAlO4 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 distorted LiO4 trigonal pyramids that share 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 1.95–2.00 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.61 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.18 Å. Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Ni–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Ni2+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi3AlNi trigonal bipyramids. In the second O2- site, O2- is bonded to three Li1+, one Ni2+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi3AlNi trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one Ni2+, and one Al3+ atom. In the fourth O2- site, O2- is bonded to three Li1+, one Ni2+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi3AlNi trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Al(NiO4)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AlNiO4 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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAlNiO3 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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4AlNi3O8 by Materials Project

Li4Ni3AlO8 is alpha Po-derived structured and crystallizes in the trigonal R-3m 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 NiO6 octahedra, corners with three equivalent AlO6 octahedra, edges with three equivalent NiO6 octahedra, edges with three equivalent AlO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are three shorter (2.13 Å) and three longer (2.16 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.11 Å) and three longer (2.12 Å) Li–O bond lengths. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There is three shorter (1.98 Å) and three longer (1.99 Å) Ni–O bond length. In the second Ni3+ site, Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Ni–O bond lengths are 1.99 Å. 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 1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni3+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Al3 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni3+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing OLi3Al3 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 Ni3+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AlNiO4 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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AlNiO4 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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Al(NiO2)3 by Materials Project

Li2Al(NiO2)3 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 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 two equivalent AlO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent AlO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are four shorter (2.09 Å) and two longer (2.23 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent AlO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.09–2.18 Å. There are three inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent AlO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are four shorter (2.03 Å) and two longer (2.11 Å) Ni–O bond lengths. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with three equivalent AlO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are two shorter (2.04 Å) and four longer (2.06 Å) Ni–O bond lengths. In the third Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent AlO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 2.03–2.15 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Al–O bond distances ranging from 1.91–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, three Ni+2.33+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlNi3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the second O2- site, O2- is bonded to two Li1+, three Ni+2.33+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlNi3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the third O2- site, O2- is bonded to two Li1+, three Ni+2.33+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlNi3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAlNi3O5 by Materials Project

LiNi3AlO5 is Caswellsilverite-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 two equivalent AlO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four equivalent AlO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.07–2.28 Å. There are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three equivalent AlO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ni–O bond distances ranging from 2.06–2.12 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are four shorter (2.07 Å) and two longer (2.14 Å) Ni–O bond lengths. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent NiO6 octahedra, edges with two equivalent AlO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are two shorter (2.09 Å) and four longer (2.12 Å) Ni–O bond lengths. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent AlO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.06 Å) and four longer (2.18 Å) Ni–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent AlO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Al–O bond distances ranging from 1.92–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ni2+ atoms to form a mixture of edge and corner-sharing ONi6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to one Li1+, four Ni2+, and one Al3+ atom to form OLiAlNi4 octahedra that share corners with six OLiAlNi4 octahedra and edges with twelve ONi6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to two equivalent Li1+, two Ni2+, and two equivalent Al3+ atoms to form a mixture of edge and corner-sharing OLi2Al2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 3–7°.

36 MATERIALS SCIENCE↗