Materials Data on LiZn4SnO8 by Materials Project

Abstract

LiZn4SnO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with three equivalent ZnO6 octahedra, corners with three equivalent SnO6 octahedra, and edges with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There is one shorter (1.86 Å) and three longer (1.97 Å) Li–O bond length. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent SnO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with four equivalent ZnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Zn–O bond distances ranging from 2.00–2.13 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three equivalent SnO6 octahedra and corners with nine equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are three shorter (1.98 Å) and one longer (2.04 Å) Zn–O bond lengths. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six equivalent ZnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with three equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.06 Å) and three longer (2.15 Å) Sn–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to four Zn atoms to form distorted corner-sharing OZn4 trigonal pyramids. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Li, two equivalent Zn, and one Sn atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Zn and one Sn atom. In the fourth O site, O is bonded to one Li and three equivalent Zn atoms to form distorted corner-sharing OLiZn3 tetrahedra.