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DOE OSTI2020

Materials Data on Li2AlVO4 by Materials Project

Li2VAlO4 is beta beryllia-derived 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 four equivalent VO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent VO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.11 Å. V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of V–O bond distances ranging from 1.93–1.97 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent VO4 tetrahedra, and corners with four equivalent LiO4 trigonal pyramids. There is one shorter (1.77 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 V3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlV tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one V3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi2AlV tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one V3+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi2AlV trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one V3+, and one Al3+ atom to form corner-sharing OLi2AlV tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2AlVO4 by Materials Project

Li2VAlO4 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 VO4 tetrahedra, and corners with four equivalent AlO4 tetrahedra. There is one shorter (1.96 Å) and three longer (2.02 Å) Li–O bond length. 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 VO4 tetrahedra, and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.92–1.97 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent VO4 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 V3+, and one Al3+ atom to form corner-sharing OLi2AlV tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one V3+, and one Al3+ atom to form corner-sharing OLi2AlV tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one V3+, and one Al3+ atom to form corner-sharing OLi2AlV tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one V3+, and one Al3+ atom to form corner-sharing OLi2AlV tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2AlVO4 by Materials Project

Li2VAlO4 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 five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent VO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one VO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.56 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent VO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.92–1.97 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent VO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.77–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one V3+, and one Al3+ atom to form distorted OLi3AlV trigonal bipyramids that share corners with nine OLi2AlV tetrahedra, corners with two equivalent OLi3AlV trigonal bipyramids, and edges with three OLi2AlV tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one V3+, and one Al3+ atom to form OLi2AlV tetrahedra that share corners with eight OLi2AlV tetrahedra, corners with three equivalent OLi3AlV trigonal bipyramids, and an edgeedge with one OLi3AlV trigonal bipyramid. In the third O2- site, O2- is bonded to two Li1+, one V3+, and one Al3+ atom to form OLi2AlV tetrahedra that share corners with eight OLi2AlV tetrahedra, corners with three equivalent OLi3AlV trigonal bipyramids, and an edgeedge with one OLi3AlV trigonal bipyramid. In the fourth O2- site, O2- is bonded to two Li1+, one V3+, and one Al3+ atom to form OLi2AlV tetrahedra that share corners with eight OLi2AlV tetrahedra, corners with three equivalent OLi3AlV trigonal bipyramids, and an edgeedge with one OLi3AlV trigonal bipyramid.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2AlVO4 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↗

DOE OSTI2020