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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2Al by Materials Project

Li2Al crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Li2Al sheets oriented in the (0, 1, 0) direction. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four equivalent Al atoms. There are two shorter (2.73 Å) and two longer (2.89 Å) Li–Al bond lengths. In the second Li site, Li is bonded in a 2-coordinate geometry to two equivalent Al atoms. Both Li–Al bond lengths are 2.81 Å. Al is bonded in a 9-coordinate geometry to six Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Al(BO2)5 by Materials Project

Li2Al(BO2)5 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 distorted LiO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the second 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 1.99–2.08 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one B3+ atom.

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↗