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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li5AlO4 by Materials Project

Li5AlO4 is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.04 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 AlO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.19 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, 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 fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. In the fifth 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 eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.78–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi5Al octahedra. The corner-sharing octahedra tilt angles range from 53–61°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Al3+ atom. In the third O2- site, O2- is bonded to five Li1+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi5Al octahedra. The corner-sharing octahedra tilt angles range from 53–61°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAlO2 by Materials Project

LiAlO2 is beta beryllia-derived structured and crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with six equivalent AlO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.08 Å) Li–O bond lengths. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra, corners with six equivalent LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. O2- is bonded to two equivalent Li1+ and two equivalent Al3+ atoms to form a mixture of corner and edge-sharing OLi2Al2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAlO2 by Materials Project

LiAlO2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two AlO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight AlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and two longer (2.30 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 AlO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Li–O bond distances ranging from 1.96–2.33 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Li–O bond distances ranging from 1.95–2.46 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (1.96 Å) and two longer (2.32 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two AlO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Li–O bond distances ranging from 1.96–2.34 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Li–O bond distances ranging from 1.95–2.46 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (1.96 Å) and two longer (2.31 Å) Li–O bond lengths. There are seven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five AlO6 octahedra, edges with four AlO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Al–O bond distances ranging from 1.87–2.12 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two LiO6 octahedra, corners with four equivalent AlO6 octahedra, edges with four AlO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two LiO6 octahedra, corners with four equivalent AlO6 octahedra, edges with four AlO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.90 Å) and four longer (1.95 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two LiO6 octahedra, corners with four equivalent AlO6 octahedra, edges with four AlO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent AlO6 octahedra, edges with four equivalent AlO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There is two shorter (1.89 Å) and four longer (1.96 Å) Al–O bond length. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five AlO6 octahedra, edges with four AlO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Al–O bond distances ranging from 1.87–2.12 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent AlO6 octahedra, edges with four equivalent AlO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There is two shorter (1.91 Å) and four longer (1.96 Å) Al–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Al3+ atoms to form a mixture of edge and corner-sharing OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. In the second O2- site, O2- is bonded to two equivalent Li1+ and four Al3+ atoms to form OLi2Al4 octahedra that share corners with six OLi2Al4 octahedra and edges with twelve OLi3Al3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the fourth O2- site, O2- is bonded to three Li1+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the fifth O2- site, O2- is bonded to three Li1+ and three Al3+ atoms to form a mixture of edge and corner-sharing OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Al3+ atoms to form a mixture of edge and corner-sharing OLi4Al2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to three Li1+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the eighth O2- site, O2- is bonded to three Li1+ and three Al3+ atoms to form a mixture of edge and corner-sharing OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the ninth O2- site, O2- is bonded to three Li1+ and three Al3+ atoms to form distorted OLi3Al3 octahedra that share corners with six OLi2Al4 octahedra and edges with twelve OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the tenth O2- site, O2- is bonded to three Li1+ and three Al3+ atoms to form a mixture of edge and corner-sharing OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Al3+ atoms to form a mixture of edge and corner-sharing OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Al3+ atoms to form distorted OLi3Al3 octahedra that share corners with six OLi2Al4 octahedra and edges with twelve OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. The O–Li bond length is 2.46 Å. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Al3+ atoms to form distorted OLi3Al3 octahedra that share corners with six OLi2Al4 octahedra and edges with twelve OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. The O–Al bond length is 1.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAl5O8 by Materials Project

LiAl5O8 is Spinel-like structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent AlO6 octahedra. All Li–O bond lengths are 2.06 Å. 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 three equivalent LiO6 octahedra and corners with nine equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There is three shorter (1.80 Å) and one longer (1.84 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAlO2 by Materials Project

LiAlO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. 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 2.13 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 1.93 Å. 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 octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5AlO4 by Materials Project

Li5AlO4 is Spinel-like structured and crystallizes in the orthorhombic Pmmn 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 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, corners with eight equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.13 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra, corners with eight equivalent LiO4 trigonal pyramids, and edges with four equivalent LiO4 trigonal pyramids. There are two shorter (1.98 Å) and two longer (2.02 Å) Li–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with eight equivalent LiO4 trigonal pyramids, and edges 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 two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi5Al octahedra. The corner-sharing octahedra tilt angles range from 61–66°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAlO3 by Materials Project

LiAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent O atoms to form LiO12 cuboctahedra that share corners with twelve equivalent LiO12 cuboctahedra, faces with six equivalent LiO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Li–O bond lengths are 2.62 Å. Al is bonded to six equivalent O atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent LiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.85 Å. O is bonded in a linear geometry to four equivalent Li and two equivalent Al atoms.

36 MATERIALS SCIENCE↗