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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3Al(FeO3)2 by Materials Project

Li3Al(FeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent AlO5 trigonal bipyramids, corners with three LiO5 trigonal bipyramids, corners with three FeO5 trigonal bipyramids, an edgeedge with one AlO5 trigonal bipyramid, edges with two FeO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three LiO5 trigonal bipyramids, corners with five FeO5 trigonal bipyramids, edges with two LiO5 trigonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.13 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one AlO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, corners with four LiO5 trigonal bipyramids, an edgeedge with one AlO5 trigonal bipyramid, edges with two FeO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.20 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO5 trigonal bipyramids, corners with four equivalent AlO5 trigonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, and edges with four LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.82–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one AlO5 trigonal bipyramid, corners with seven LiO5 trigonal bipyramids, edges with two LiO5 trigonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.04 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with three LiO5 trigonal bipyramids, corners with five FeO5 trigonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, and edges with four LiO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.80–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two Fe3+, and one Al3+ atom to form OLi2AlFe2 trigonal bipyramids that share corners with eight OLi4Fe trigonal bipyramids and edges with six OLi2AlFe2 trigonal bipyramids. In the second O2- site, O2- is bonded to two Li1+, two Fe3+, and one Al3+ atom to form OLi2AlFe2 trigonal bipyramids that share corners with eight OLi4Fe trigonal bipyramids and edges with six OLi2AlFe2 trigonal bipyramids. In the third O2- site, O2- is bonded to four Li1+ and one Fe3+ atom to form a mixture of edge and corner-sharing OLi4Fe trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Li1+, one Fe3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi3AlFe trigonal bipyramids. In the fifth O2- site, O2- is bonded to two Li1+, two Fe3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlFe2 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Li1+, two Fe3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlFe2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Al by Materials Project

Li3Al is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four equivalent Al atoms to form distorted LiLi8Al4 cuboctahedra that share corners with twelve equivalent LiLi8Al4 cuboctahedra, edges with eight equivalent LiLi8Al4 cuboctahedra, edges with eight equivalent AlLi12 cuboctahedra, faces with four equivalent AlLi12 cuboctahedra, and faces with ten equivalent LiLi8Al4 cuboctahedra. There are four shorter (2.77 Å) and four longer (2.94 Å) Li–Li bond lengths. All Li–Al bond lengths are 2.94 Å. In the second Li site, Li is bonded in a square co-planar geometry to eight equivalent Li and four equivalent Al atoms. All Li–Al bond lengths are 2.77 Å. Al is bonded to twelve Li atoms to form AlLi12 cuboctahedra that share corners with four equivalent AlLi12 cuboctahedra, edges with eight equivalent AlLi12 cuboctahedra, edges with sixteen equivalent LiLi8Al4 cuboctahedra, faces with four equivalent AlLi12 cuboctahedra, and faces with eight equivalent LiLi8Al4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Al(CoO3)2 by Materials Project

Li3Al(CoO3)2 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 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 second 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 4–9°. There are three shorter (2.12 Å) and three longer (2.19 Å) Li–O bond lengths. 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°. All Co–O bond lengths are 2.02 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 9°. All Al–O bond lengths are 1.96 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 edge and corner-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 edge and corner-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 Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Al(FeO3)2 by Materials Project

Li3Al(FeO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, corners with two equivalent AlO5 trigonal bipyramids, corners with four FeO5 trigonal bipyramids, an edgeedge with one AlO5 trigonal bipyramid, edges with two equivalent FeO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.04–2.11 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, corners with two equivalent AlO5 trigonal bipyramids, corners with four FeO5 trigonal bipyramids, an edgeedge with one AlO5 trigonal bipyramid, edges with two equivalent FeO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.26 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with four LiO5 trigonal bipyramids, corners with four FeO5 trigonal bipyramids, edges with two LiO5 trigonal bipyramids, edges with two FeO5 trigonal bipyramids, and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.13 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent AlO5 trigonal bipyramids, corners with six LiO5 trigonal bipyramids, an edgeedge with one AlO5 trigonal bipyramid, edges with two FeO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent AlO5 trigonal bipyramids, corners with six LiO5 trigonal bipyramids, an edgeedge with one AlO5 trigonal bipyramid, edges with two FeO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.10 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with four LiO5 trigonal bipyramids, corners with four FeO5 trigonal bipyramids, edges with two FeO5 trigonal bipyramids, and edges with four LiO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.81–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two Fe3+, and one Al3+ atom to form OLi2AlFe2 trigonal bipyramids that share corners with eight OLi2AlFe2 trigonal bipyramids and edges with six OLi3AlFe trigonal bipyramids. In the second O2- site, O2- is bonded to three Li1+, one Fe3+, and one Al3+ atom to form OLi3AlFe trigonal bipyramids that share corners with eight OLi3Fe2 trigonal bipyramids and edges with six OLi2AlFe2 trigonal bipyramids. In the third O2- site, O2- is bonded to two Li1+, two equivalent Fe3+, and one Al3+ atom to form OLi2AlFe2 trigonal bipyramids that share corners with eight OLi3Fe2 trigonal bipyramids and edges with six OLi2AlFe2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Li1+, one Fe3+, and one Al3+ atom to form OLi3AlFe trigonal bipyramids that share corners with eight OLi3Fe2 trigonal bipyramids and edges with six OLi2AlFe2 trigonal bipyramids. In the fifth O2- site, O2- is bonded to three Li1+ and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3Fe2 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Li1+, two equivalent Fe3+, and one Al3+ atom to form OLi2AlFe2 trigonal bipyramids that share corners with eight OLi3Fe2 trigonal bipyramids and edges with six OLi2AlFe2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Al(BO3)2 by Materials Project

Li3AlB2O6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is one shorter (1.96 Å) and two longer (1.97 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent 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 1.87–2.21 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one AlO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, 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 1.94–2.16 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one LiO4 trigonal pyramid and an edgeedge with one LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. 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 1.36–1.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one B3+ atom. In the sixth 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 Li3Al(BO3)2 by Materials Project

Li3AlB2O6 crystallizes in the triclinic P-1 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 LiO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.33 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. There are two 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 1.35–1.41 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 1.35–1.43 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted OLi3B tetrahedra that share a cornercorner with one OLi2AlB tetrahedra, corners with three equivalent OLi3B trigonal pyramids, and an edgeedge with one OLi3B tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Al3+, and one B3+ atom to form corner-sharing OLi2AlB tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted corner-sharing OLi3B trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Al(BO3)2 by Materials Project

Li3AlB2O6 crystallizes in the triclinic P-1 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 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.06 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 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 1.90–2.23 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent AlO4 tetrahedra and corners with three LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.92–2.64 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one B3+ atom.

36 MATERIALS SCIENCE↗