Materials Data on Li3Nb(CuO2)4 by Materials Project
Li3Nb(CuO2)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are four shorter (2.15 Å) and two longer (2.23 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent NbO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are four shorter (2.12 Å) and two longer (2.70 Å) Li–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are four shorter (2.03 Å) and two longer (2.07 Å) Nb–O bond lengths. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Cu–O bond distances ranging from 1.98–2.61 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent NbO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. There are two shorter (2.00 Å) and four longer (2.18 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Nb5+, and two equivalent Cu2+ atoms to form distorted OLi3NbCu2 octahedra that share corners with six equivalent OLi3NbCu2 octahedra and edges with eight equivalent OLi2NbCu3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, one Nb5+, and three Cu2+ atoms to form distorted OLi2NbCu3 octahedra that share corners with six equivalent OLi2NbCu3 octahedra and edges with eight OLi3NbCu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cu2+ atoms.