Materials Data on Li4Ni5SbO12 by Materials Project

Abstract

Li4Ni5SbO12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. There are three inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.03 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with three equivalent NiO6 octahedra and edges with three equivalent SbO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.98–2.12 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is two shorter (1.93 Å) and four longer (2.05 Å) Ni–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with six equivalent NiO6 octahedra. There are two shorter (2.00 Å) and four longer (2.02 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ni3+, and one Sb5+ atom to form distorted OLi2Ni2Sb square pyramids that share corners with three equivalent OLi2Ni2Sb square pyramids, corners with two equivalent OLi2Ni3 trigonal bipyramids, edges with four equivalent OLi2Ni2Sb square pyramids, and an edgeedge with one OLi2Ni3 trigonal bipyramid. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Ni3+ atoms to form distorted OLi2Ni3 trigonal bipyramids that share corners with two equivalent OLi2Ni2Sb square pyramids, corners with three equivalent OLi2Ni3 trigonal bipyramids, an edgeedge with one OLi2Ni2Sb square pyramid, and edges with four equivalent OLi2Ni3 trigonal bipyramids. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ni3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni3+ and one Sb5+ atom.