Materials Data on LiNb2O by Materials Project

Abstract

LiNb2O is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to six equivalent Li and six equivalent Nb atoms to form LiLi6Nb6 cuboctahedra that share corners with six equivalent LiLi6Nb6 cuboctahedra, corners with six equivalent ONb6 octahedra, edges with six equivalent LiLi6Nb6 cuboctahedra, edges with six equivalent ONb6 octahedra, and faces with six equivalent LiLi6Nb6 cuboctahedra. The corner-sharing octahedral tilt angles are 14°. All Li–Li bond lengths are 2.88 Å. All Li–Nb bond lengths are 3.09 Å. Nb is bonded in a 3-coordinate geometry to three equivalent Li and three equivalent O atoms. All Nb–O bond lengths are 2.29 Å. O is bonded to six equivalent Nb atoms to form distorted ONb6 octahedra that share corners with six equivalent LiLi6Nb6 cuboctahedra, edges with six equivalent LiLi6Nb6 cuboctahedra, and edges with six equivalent ONb6 octahedra.