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DOE OSTI2020

Materials Data on Li6ZnO4 by Materials Project

Li6ZnO4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra, corners with eight equivalent LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.92 Å) and two longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one ZnO4 tetrahedra, and edges with four LiO4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.12 Å) Li–O bond lengths. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with sixteen LiO4 tetrahedra and edges with four equivalent LiO4 tetrahedra. All Zn–O bond lengths are 2.01 Å. O2- is bonded to six Li1+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OLi6Zn pentagonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li10Zn4O9 by Materials Project

Li10Zn4O9 crystallizes in the tetragonal P4_2/nmc 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 distorted LiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra, corners with eight LiO4 tetrahedra, an edgeedge with one ZnO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.12 Å. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra, corners with eight equivalent LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There is two shorter (1.92 Å) and two longer (1.97 Å) Li–O bond length. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with five equivalent ZnO4 tetrahedra, corners with ten LiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are one shorter (2.01 Å) and three longer (2.03 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Zn2+ atoms to form OZn4 tetrahedra that share corners with eight equivalent OLi4Zn2 octahedra and corners with four equivalent OLi6Zn pentagonal bipyramids. The corner-sharing octahedral tilt angles are 68°. In the second O2- site, O2- is bonded to six Li1+ and one Zn2+ atom to form distorted OLi6Zn pentagonal bipyramids that share corners with two equivalent OLi4Zn2 octahedra, a cornercorner with one OZn4 tetrahedra, edges with four equivalent OLi4Zn2 octahedra, and edges with five equivalent OLi6Zn pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. In the third O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Zn2+ atoms to form distorted OLi4Zn2 octahedra that share corners with two equivalent OLi4Zn2 octahedra, corners with two equivalent OLi6Zn pentagonal bipyramids, corners with two equivalent OZn4 tetrahedra, edges with two equivalent OLi4Zn2 octahedra, and edges with four equivalent OLi6Zn pentagonal bipyramids. The corner-sharing octahedral tilt angles are 65°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiZnO2 by Materials Project

LiZnO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent ZnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Li–O bond lengths are 2.15 Å. Zn is bonded to six equivalent O atoms to form ZnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Zn–O bond lengths are 2.08 Å. O is bonded to three equivalent Li and three equivalent Zn atoms to form a mixture of edge and corner-sharing OLi3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiZnO2 by Materials Project

LiZnO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.10 Å) and two longer (2.29 Å) Li–O bond lengths. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent ZnO6 octahedra, edges with four equivalent ZnO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (1.99 Å) and four longer (2.10 Å) Zn–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Li and three equivalent Zn atoms to form a mixture of edge and corner-sharing OLi3Zn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O site, O is bonded to three equivalent Li and three equivalent Zn atoms to form a mixture of edge and corner-sharing OLi3Zn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.10 Å) and one longer (2.29 Å) O–Li bond lengths. There are one shorter (1.99 Å) and two longer (2.10 Å) O–Zn bond lengths. In the third O site, O is bonded to three equivalent Li and three equivalent Zn atoms to form a mixture of edge and corner-sharing OLi3Zn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are one shorter (1.99 Å) and two longer (2.10 Å) O–Zn bond lengths. In the fourth O site, O is bonded to three equivalent Li and three equivalent Zn atoms to form a mixture of edge and corner-sharing OLi3Zn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.

36 MATERIALS SCIENCE↗