Materials Data on Li3CuNi3O8 by Materials Project

Abstract

Li3Ni3CuO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three 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 NiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.06–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Li–O bond distances ranging from 2.06–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. There are three inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are four shorter (1.91 Å) and two longer (2.13 Å) Ni–O bond lengths. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ni–O bond distances ranging from 1.91–2.12 Å. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ni–O bond distances ranging from 1.91–2.13 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with six LiO6 octahedra and edges with six NiO6 octahedra. There is four shorter (1.89 Å) and two longer (2.05 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ni4+ atoms to form OLi3Ni3 octahedra that share corners with six equivalent OLi3Ni3 octahedra and edges with twelve OLi2CuNi2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, two Ni4+, and one Cu1+ atom to form OLi2CuNi2 square pyramids that share corners with nine OLi2CuNi2 square pyramids, edges with four equivalent OLi3Ni3 octahedra, and edges with four OLi2CuNi2 square pyramids. In the third O2- site, O2- is bonded to two Li1+, two Ni4+, and one Cu1+ atom to form OLi2CuNi2 square pyramids that share corners with nine OLi2CuNi2 square pyramids, edges with four equivalent OLi3Ni3 octahedra, and edges with four OLi2CuNi2 square pyramids. In the fourth O2- site, O2- is bonded to two Li1+, two Ni4+, and one Cu1+ atom to form OLi2CuNi2 square pyramids that share corners with nine OLi2CuNi2 square pyramids, edges with four equivalent OLi3Ni3 octahedra, and edges with four OLi2CuNi2 square pyramids.