Materials Data on Li2VSiO5 by Materials Project

Abstract

Li2VOSiO4 is Aluminum carbonitride-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are four shorter (2.08 Å) and two longer (2.47 Å) Li–O bond lengths. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.68 Å) and four longer (1.99 Å) V–O bond length. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Si–O bond lengths are 1.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Li1+ and one V4+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one V4+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2VSi trigonal pyramids.