Materials Data on Li2Fe2SbO6 by Materials Project

Abstract

Li2Fe2SbO6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent FeO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 23–71°. There are two shorter (2.05 Å) and two longer (2.18 Å) Li–O bond lengths. Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent LiO4 trigonal pyramids, edges with three equivalent FeO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 2.05–2.16 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with eight equivalent LiO4 trigonal pyramids and edges with six equivalent FeO6 octahedra. There are two shorter (1.99 Å) and four longer (2.05 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Fe+2.50+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OLi2Fe2Sb trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Fe+2.50+ and one Sb5+ atom.