DOE OSTI2020
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°.