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DOE OSTI2020

Materials Data on LiMnAlO4 by Materials Project

LiAlMnO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.58 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent AlO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of Mn–O bond distances ranging from 1.87–1.99 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of Al–O bond distances ranging from 1.84–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn4+ and three equivalent Al3+ atoms to form OMnAl3 trigonal pyramids that share a cornercorner with one OLi2Mn2Al trigonal bipyramid, corners with two equivalent OMnAl3 trigonal pyramids, edges with two equivalent OLi2Mn2Al trigonal bipyramids, and edges with two equivalent OMnAl3 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Li1+ and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn4+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Mn4+, and one Al3+ atom to form distorted OLi2Mn2Al trigonal bipyramids that share a cornercorner with one OMnAl3 trigonal pyramid, edges with two equivalent OLi2Mn2Al trigonal bipyramids, and edges with two equivalent OMnAl3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnAlO4 by Materials Project

LiAlMnO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.13 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There is two shorter (1.77 Å) and two longer (1.83 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Mn4+, and one Al3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mn4+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnAlO4 by Materials Project

Li2MnAlO4 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 MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.20 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 MnO5 trigonal bipyramids, an edgeedge with one MnO5 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 2.01–2.11 Å. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent MnO5 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 Mn–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 MnO5 trigonal bipyramids, corners with six LiO5 trigonal bipyramids, an edgeedge with one AlO5 trigonal bipyramid, edges with two equivalent MnO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.79–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn3+, and one Al3+ atom to form OLi3MnAl trigonal bipyramids that share corners with eight OLi3MnAl trigonal bipyramids and edges with six OLi2MnAl2 trigonal bipyramids. In the second O2- site, O2- is bonded to two Li1+, one Mn3+, and two equivalent Al3+ atoms to form a mixture of edge and corner-sharing OLi2MnAl2 trigonal bipyramids. In the third O2- site, O2- is bonded to three Li1+, one Mn3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi3MnAl trigonal bipyramids. In the fourth O2- site, O2- is bonded to two Li1+, two equivalent Mn3+, and one Al3+ atom to form OLi2Mn2Al trigonal bipyramids that share corners with eight OLi2MnAl2 trigonal bipyramids and edges with six OLi3MnAl trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnAlO4 by Materials Project

Li3MnAlO4 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, corners with two equivalent LiO4 trigonal pyramids, 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 1.98–2.13 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 AlO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.22 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 six 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 1.91–2.27 Å. Mn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.16 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, 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 three Li1+, one Mn2+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi3MnAl trigonal bipyramids. In the second O2- site, O2- is bonded to three Li1+, one Mn2+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi3MnAl trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one Al3+ atom. In the fourth O2- site, O2- is bonded to three Li1+, one Mn2+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi3MnAl trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2AlO8 by Materials Project

Li9Mn2AlO8 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 MnO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, corners with five LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one MnO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.08 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.38 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 four MnO4 tetrahedra, corners with six LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.82 Å) and two longer (1.92 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 MnO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, an edgeedge with one MnO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.36 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO4 tetrahedra, corners with seven LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one MnO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.09 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with three equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, and edges with three LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.06–2.13 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with six LiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, and edges with two equivalent LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.02–2.10 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four MnO4 tetrahedra, corners with five LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two equivalent LiO4 trigonal pyramids. There is three shorter (1.80 Å) and one longer (1.83 Å) Al–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn2+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn2+ atom. In the fourth O2- site, O2- is bonded to five Li1+ and one Mn2+ atom to form distorted corner-sharing OLi5Mn octahedra. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one Al3+ atom to form distorted corner-sharing OLi2MnAl tetrahedra. The corner-sharing octahedral tilt angles are 79°. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnAl2O6 by Materials Project

Li3MnAl2O6 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 four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one AlO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.89–2.05 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with six AlO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.58 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one AlO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.88–2.03 Å. Mn3+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with six AlO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two equivalent LiO5 trigonal bipyramids. There are four shorter (1.93 Å) and one longer (2.61 Å) Mn–O bond lengths. 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 AlO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, corners with three equivalent MnO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, corners with three equivalent MnO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.81 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn3+, and one Al3+ atom. In the third O2- site, O2- is bonded to two Li1+, one Mn3+, and one Al3+ atom to form distorted corner-sharing OLi2MnAl tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, one Mn3+, and one Al3+ atom to form distorted corner-sharing OLi2MnAl tetrahedra. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Mn3+, and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnAl2O6 by Materials Project

Li3MnAl2O6 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 MnO5 trigonal bipyramids, corners with three LiO5 trigonal bipyramids, corners with three AlO5 trigonal bipyramids, an edgeedge with one MnO5 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 1.96–2.16 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 MnO5 trigonal bipyramids, and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.93–2.12 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 MnO5 trigonal bipyramid, corners with three AlO5 trigonal bipyramids, corners with four LiO5 trigonal bipyramids, an edgeedge with one MnO5 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 1.95–2.32 Å. Mn3+ is bonded to five O2- atoms to form MnO5 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 Mn–O bond distances ranging from 1.93–2.07 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 MnO5 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 1.73–2.16 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share a cornercorner with one MnO5 trigonal bipyramid, corners with seven LiO5 trigonal bipyramids, edges with two LiO5 trigonal bipyramids, edges with two equivalent MnO5 trigonal bipyramids, and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.78–1.93 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn3+, and two Al3+ atoms to form OLi2MnAl2 trigonal bipyramids that share corners with eight OLi4Al trigonal bipyramids and edges with six OLi2MnAl2 trigonal bipyramids. In the second O2- site, O2- is bonded to two Li1+, one Mn3+, and two Al3+ atoms to form OLi2MnAl2 trigonal bipyramids that share corners with eight OLi4Al trigonal bipyramids and edges with six OLi2MnAl2 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 Mn3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi3MnAl trigonal bipyramids. In the fifth O2- site, O2- is bonded to two Li1+, one Mn3+, and two Al3+ atoms to form a mixture of edge and corner-sharing OLi2MnAl2 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Li1+, one Mn3+, and two Al3+ atoms to form a mixture of edge and corner-sharing OLi2MnAl2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6MnAlO6 by Materials Project

Li6MnAlO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–58°. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–62°. There are a spread of Li–O bond distances ranging from 1.88–2.15 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of Li–O bond distances ranging from 1.92–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–62°. There are a spread of Li–O bond distances ranging from 1.88–2.17 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of Li–O bond distances ranging from 1.92–1.97 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–59°. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–62°. There are a spread of Li–O bond distances ranging from 1.88–2.17 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–62°. There are a spread of Li–O bond distances ranging from 1.88–2.13 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–58°. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–59°. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–57°. There is three shorter (1.92 Å) and one longer (1.97 Å) Li–O bond length. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with two AlO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–56°. There are a spread of Li–O bond distances ranging from 1.92–1.97 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent AlO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.34 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent AlO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.34 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO4 tetrahedra. 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 twelve LiO4 tetrahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–2.12 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn3+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn3+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn3+, and one Al3+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn3+, and one Al3+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn3+, and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn3+, and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn3+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnAl2O6 by Materials Project

Li3MnAl2O6 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 MnO5 trigonal bipyramids, corners with four AlO5 trigonal bipyramids, an edgeedge with one MnO5 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 2.04–2.09 Å. In the second 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 AlO5 trigonal bipyramids, edges with two LiO5 trigonal bipyramids, edges with two equivalent MnO5 trigonal bipyramids, and edges with two AlO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.15 Å. In the third 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 MnO5 trigonal bipyramids, corners with four AlO5 trigonal bipyramids, an edgeedge with one MnO5 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 2.01–2.13 Å. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO5 trigonal bipyramids, corners with four AlO5 trigonal bipyramids, edges with two AlO5 trigonal bipyramids, and edges with four LiO5 trigonal bipyramids. There are a spread of Mn–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 two equivalent MnO5 trigonal bipyramids, corners with six LiO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, edges with two AlO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.78–1.99 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with two equivalent MnO5 trigonal bipyramids, corners with six LiO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, edges with two AlO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.83–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn3+, and two equivalent Al3+ atoms to form OLi2MnAl2 trigonal bipyramids that share corners with eight OLi3Al2 trigonal bipyramids and edges with six OLi2MnAl2 trigonal bipyramids. In the second O2- site, O2- is bonded to two Li1+, one Mn3+, and two Al3+ atoms to form a mixture of edge and corner-sharing OLi2MnAl2 trigonal bipyramids. In the third O2- site, O2- is bonded to three Li1+, one Mn3+, and one Al3+ atom to form OLi3MnAl trigonal bipyramids that share corners with eight OLi3Al2 trigonal bipyramids and edges with six OLi2MnAl2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Li1+, one Mn3+, and one Al3+ atom to form OLi3MnAl trigonal bipyramids that share corners with eight OLi3Al2 trigonal bipyramids and edges with six OLi2MnAl2 trigonal bipyramids. In the fifth O2- site, O2- is bonded to three Li1+ and two Al3+ atoms to form a mixture of edge and corner-sharing OLi3Al2 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Li1+, one Mn3+, and two equivalent Al3+ atoms to form OLi2MnAl2 trigonal bipyramids that share corners with eight OLi3Al2 trigonal bipyramids and edges with six OLi2MnAl2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnAlO3 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↗