Materials Data on Li4(NiO2)5 by Materials Project

Abstract

Li4(NiO2)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.12 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.03 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.67 Å. In the fourth Li1+ site, 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 1.93–2.12 Å. There are five inequivalent Ni+3.20+ sites. In the first Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–2.09 Å. In the second Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.18 Å. In the third Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.11 Å. In the fourth Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.17 Å. In the fifth Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–1.91 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Ni+3.20+ atoms to form OLi2Ni3 trigonal bipyramids that share corners with four OLi2Ni3 square pyramids, corners with two equivalent OLiNi3 tetrahedra, a cornercorner with one OLi2Ni3 trigonal bipyramid, edges with two OLi2Ni3 square pyramids, edges with two equivalent OLi2Ni3 trigonal bipyramids, and an edgeedge with one OLiNi3 trigonal pyramid. In the second O2- site, O2- is bonded to two Li1+ and three Ni+3.20+ atoms to form OLi2Ni3 square pyramids that share corners with two OLi2Ni3 square pyramids, a cornercorner with one OLiNi3 tetrahedra, corners with two OLi2Ni3 trigonal bipyramids, corners with two equivalent OLiNi3 trigonal pyramids, edges with two OLi2Ni3 trigonal bipyramids, and an edgeedge with one OLiNi3 trigonal pyramid. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni+3.20+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and three Ni+3.20+ atoms to form OLi2Ni3 trigonal bipyramids that share corners with two OLi2Ni3 square pyramids, a cornercorner with one OLi2Ni3 trigonal bipyramid, corners with two equivalent OLiNi3 trigonal pyramids, edges with three OLi2Ni3 square pyramids, an edgeedge with one OLiNi3 tetrahedra, and edges with two equivalent OLi2Ni3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+3.20+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Ni+3.20+ atoms to form distorted OLiNi3 trigonal pyramids that share corners with four OLi2Ni3 square pyramids, a cornercorner with one OLiNi3 tetrahedra, corners with two equivalent OLi2Ni3 trigonal bipyramids, an edgeedge with one OLi2Ni3 square pyramid, and an edgeedge with one OLi2Ni3 trigonal bipyramid. In the seventh O2- site, O2- is bonded to one Li1+ and three Ni+3.20+ atoms to form distorted OLiNi3 tetrahedra that share corners with four OLi2Ni3 square pyramids, corners with two equivalent OLi2Ni3 trigonal bipyramids, a cornercorner with one OLiNi3 trigonal pyramid, edges with two OLi2Ni3 square pyramids, and an edgeedge with one OLi2Ni3 trigonal bipyramid. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.20+ atoms. In the ninth O2- site, O2- is bonded to two Li1+ and three Ni+3.20+ atoms to form distorted OLi2Ni3 square pyramids that share a cornercorner with one OLi2Ni3 square pyramid, a cornercorner with one OLiNi3 tetrahedra, corners with two equivalent OLi2Ni3 trigonal bipyramids, a cornercorner with one OLiNi3 trigonal pyramid, edges with two equivalent OLi2Ni3 square pyramids, an edgeedge with one OLiNi3 tetrahedra, and an edgeedge with one OLi2Ni3 trigonal bipyramid. In the tenth O2- site, O2- is bonded to two Li1+ and three Ni+3.20+ atoms to form OLi2Ni3 square pyramids that share a cornercorner with one OLi2Ni3 square pyramid, corners with two equivalent OLiNi3 tetrahedra, corners with two OLi2Ni3 trigonal bipyramids, a cornercorner with one OLiNi3 trigonal pyramid, edges with two equivalent OLi2Ni3 square pyramids, an edgeedge with one OLiNi3 tetrahedra, and edges with two OLi2Ni3 trigonal bipyramids.