Materials Data on LiVGaO4 by Materials Project

Abstract

LiVGaO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent VO6 octahedra and corners with six equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are two shorter (2.00 Å) and two longer (2.03 Å) Li–O bond lengths. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent GaO6 octahedra. There is four shorter (1.96 Å) and two longer (2.00 Å) V–O bond length. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four equivalent VO6 octahedra. There are four shorter (1.99 Å) and two longer (2.09 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one V4+, and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OLiVGa2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent V4+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OLiV2Ga trigonal pyramids.