Materials Data on Li2V3CuO8 by Materials Project

Abstract

Li2V3CuO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There is three shorter (1.98 Å) and one longer (2.01 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, and edges with six equivalent VO6 octahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Li–O bond lengths. V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–2.03 Å. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There is one shorter (1.97 Å) and three longer (1.99 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent V+4.33+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two equivalent V+4.33+ atoms to form distorted OLi2V2 trigonal pyramids that share corners with eleven OV3Cu trigonal pyramids and edges with two equivalent OLi2V2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two equivalent V+4.33+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OLiV2Cu trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent V+4.33+ and one Cu1+ atom to form distorted OV3Cu trigonal pyramids that share corners with nine OLi2V2 trigonal pyramids and edges with three equivalent OLiV2Cu trigonal pyramids.