Materials Data on LiNbZnO4 by Materials Project

Abstract

LiZnNbO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.32 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There is two shorter (1.99 Å) and two longer (2.00 Å) Zn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Nb5+, and one Zn2+ atom to form distorted OLi2NbZn trigonal pyramids that share corners with twelve OLi2NbZn trigonal pyramids and edges with three OLiNb2Zn trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OLiNb2Zn trigonal pyramids.