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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3Al2FeO6 by Materials Project

Li3FeAl2O6 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 FeO5 trigonal bipyramids, corners with three LiO5 trigonal bipyramids, corners with three AlO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, edges with two AlO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.18 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 AlO5 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 1.93–2.15 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO5 trigonal bipyramid, corners with three AlO5 trigonal bipyramids, corners with four LiO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, edges with two AlO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.94–2.27 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO5 trigonal bipyramids, corners with five AlO5 trigonal bipyramids, edges with two equivalent AlO5 trigonal bipyramids, and edges with four LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–2.06 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with four LiO5 trigonal bipyramids, corners with four equivalent FeO5 trigonal bipyramids, edges with two equivalent AlO5 trigonal bipyramids, and edges with four LiO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.74–2.06 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share a cornercorner with one FeO5 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 Al–O bond distances ranging from 1.80–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe3+, and two Al3+ atoms to form OLi2Al2Fe trigonal bipyramids that share corners with eight OLi4Al trigonal bipyramids and edges with six OLi2Al2Fe trigonal bipyramids. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and two Al3+ atoms to form OLi2Al2Fe trigonal bipyramids that share corners with eight OLi4Al trigonal bipyramids and edges with six OLi2Al2Fe trigonal bipyramids. In the third O2- site, O2- is bonded to four Li1+ and one Al3+ atom to form a mixture of edge and corner-sharing OLi4Al 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+, one Fe3+, and two Al3+ atoms to form a mixture of edge and corner-sharing OLi2Al2Fe trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Li1+, one Fe3+, and two Al3+ atoms to form a mixture of edge and corner-sharing OLi2Al2Fe trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AlFeO4 by Materials Project

Li2FeAlO4 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 FeO4 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 1.98–2.04 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There is two shorter (1.91 Å) and two longer (1.92 Å) Fe–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There is three shorter (1.79 Å) and one longer (1.80 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Fe3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlFe tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AlFeO4 by Materials Project

Li2FeAlO4 is Stannite-like 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 two equivalent AlO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and an edgeedge with one LiO4 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 to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.11 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.80–2.01 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one Fe3+ atom to form OLi3Fe tetrahedra that share corners with ten OLi2AlFe tetrahedra and an edgeedge with one OLi3Fe tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Al3+ atoms to form OLiAl2Fe tetrahedra that share corners with ten OLi3Fe tetrahedra and an edgeedge with one OLiAl2Fe tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AlFeO4 by Materials Project

Li2FeAlO4 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 FeO4 tetrahedra, and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.03 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 FeO4 tetrahedra, and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–1.92 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There is three shorter (1.79 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 two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AlFeO4 by Materials Project

Li2FeAlO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three AlO4 tetrahedra, corners with five FeO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three FeO4 tetrahedra, corners with five AlO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.58 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three FeO4 tetrahedra, corners with five AlO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.05–2.28 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. There is two shorter (1.90 Å) and two longer (1.91 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.89–1.93 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 two equivalent FeO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with three equivalent LiO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.78–1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form distorted OLi2AlFe trigonal pyramids that share corners with six OLi2Al2 tetrahedra, corners with two equivalent OLi2AlFe trigonal pyramids, and an edgeedge with one OLi2Al2 tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form distorted OLi2AlFe trigonal pyramids that share corners with six OLi2Al2 tetrahedra and corners with two equivalent OLi2AlFe trigonal pyramids. In the third O2- site, O2- is bonded to two Li1+ and two Al3+ atoms to form distorted OLi2Al2 tetrahedra that share corners with six OLi2Al2 tetrahedra, corners with two OLi2AlFe trigonal pyramids, and an edgeedge with one OLi2AlFe trigonal pyramid. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and two Al3+ atoms to form distorted OLi2Al2 tetrahedra that share corners with six OLi2Al2 tetrahedra and corners with four OLi2AlFe trigonal pyramids. In the sixth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form OLi2Fe2 tetrahedra that share corners with four OLi2Al2 tetrahedra and corners with four OLi2AlFe trigonal pyramids. In the seventh O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form OLi2AlFe tetrahedra that share corners with four OLi2Al2 tetrahedra and corners with two OLi2AlFe trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe3+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AlFeO4 by Materials Project

Li2FeAlO4 is beta beryllia-derived 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 in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.28 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent AlO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.92 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent FeO4 tetrahedra. All Al–O bond lengths are 1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe3+, and one Al3+ atom. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra.

36 MATERIALS SCIENCE↗
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 Li2AlFeO4 by Materials Project

Li2FeAlO4 is Stannite-like structured and crystallizes in the monoclinic Pc 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 FeO4 tetrahedra, and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.03 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 FeO4 tetrahedra, and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–1.92 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent FeO4 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 Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AlFeO4 by Materials Project

Li2FeAlO4 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 five O2- atoms to form LiO5 trigonal bipyramids that share corners with four LiO5 trigonal bipyramids, corners with four equivalent AlO5 trigonal bipyramids, an edgeedge with one AlO5 trigonal bipyramid, edges with two equivalent LiO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.03–2.11 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 equivalent FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, edges with two equivalent AlO5 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. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent FeO5 trigonal bipyramids, corners with two equivalent AlO5 trigonal bipyramids, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent AlO5 trigonal bipyramids, and edges with four LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.10 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with two equivalent FeO5 trigonal bipyramids, corners with six LiO5 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 Al–O bond distances ranging from 1.81–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Fe3+, and one Al3+ atom to form OLi3AlFe trigonal bipyramids that share corners with eight OLi3AlFe trigonal bipyramids and edges with six OLi2Al2Fe trigonal bipyramids. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and two equivalent Al3+ atoms to form a mixture of edge and corner-sharing OLi2Al2Fe trigonal bipyramids. In the third 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 fourth 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 OLi2Al2Fe trigonal bipyramids and edges with six OLi3AlFe trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AlFeO4 by Materials Project

Li2FeAlO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 1.98–2.28 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.71 Å. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.96 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.90 Å) and three longer (1.92 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.93 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 four FeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.78–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlFe tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi2AlFe tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form corner-sharing OLi2AlFe tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Fe3+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3AlFeO4 by Materials Project

Li3FeAlO4 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, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.07 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 1.93–2.19 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 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 1.92–2.26 Å. Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.03–2.09 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.78–1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Fe2+, and one Al3+ atom to form a mixture of distorted corner and edge-sharing OLi3AlFe trigonal bipyramids. In the second O2- site, O2- is bonded to three Li1+, one Fe2+, and one Al3+ atom to form a mixture of corner and edge-sharing OLi3AlFe trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe2+, and one Al3+ atom. In the fourth O2- site, O2- is bonded to three Li1+, one Fe2+, and one Al3+ atom to form a mixture of distorted corner and edge-sharing OLi3AlFe trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AlFeO4 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↗