Results for “Al-Cr-Li-O” | Engineering Papers

DOE OSTI2020

Materials Data on Li4AlCr3O8 by Materials Project

Li4Cr3AlO8 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent AlO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are four shorter (2.14 Å) and two longer (2.15 Å) Li–O bond lengths. In the second Li1+ site, 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 CrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Li–O bond lengths are 2.21 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent AlO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are two shorter (2.01 Å) and four longer (2.03 Å) Cr–O bond lengths. 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 CrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Al–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Cr3+, and one Al3+ atom to form a mixture of corner and edge-sharing OLi3AlCr2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Cr3+ atoms to form OLi3Cr3 octahedra that share corners with six equivalent OLi3Cr3 octahedra and edges with twelve equivalent OLi3AlCr2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiAlCrO3 by Materials Project

LiCrAlO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent AlO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.16 Å. Cr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.05–2.07 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cr2+, and one Al3+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cr2+, and one Al3+ atom to form distorted edge-sharing OLiAlCr2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiAlCrO4 by Materials Project

LiCrAlO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (1.96 Å) and two longer (2.04 Å) Li–O bond lengths. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent AlO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of Cr–O bond distances ranging from 1.86–2.05 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent CrO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of Al–O bond distances ranging from 1.87–1.95 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cr4+ and three equivalent Al3+ atoms to form OAl3Cr trigonal pyramids that share a cornercorner with one OLi2AlCr2 trigonal bipyramid, corners with two equivalent OAl3Cr trigonal pyramids, edges with two equivalent OLi2AlCr2 trigonal bipyramids, and edges with two equivalent OAl3Cr trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Cr4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cr4+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr4+, and one Al3+ atom to form distorted OLi2AlCr2 trigonal bipyramids that share a cornercorner with one OAl3Cr trigonal pyramid, edges with two equivalent OLi2AlCr2 trigonal bipyramids, and edges with two equivalent OAl3Cr trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3AlCrO5 by Materials Project

Li3CrAlO5 is Stannite-like structured and crystallizes in the orthorhombic Pna2_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 three equivalent CrO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 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 equivalent CrO4 tetrahedra, and corners with seven 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 LiO4 tetrahedra that share corners with three equivalent CrO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. Cr4+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with ten LiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.87 Å) Cr–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CrO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, and corners with eight LiO4 tetrahedra. There is three shorter (1.78 Å) and one longer (1.80 Å) Al–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent Al3+ atoms to form corner-sharing OLi2Al2 tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one Cr4+ atom to form corner-sharing OLi3Cr tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one Cr4+ atom to form corner-sharing OLi3Cr tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one Cr4+, and one Al3+ atom to form corner-sharing OLi2AlCr tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+, one Cr4+, and one Al3+ atom to form corner-sharing OLi2AlCr tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020