Materials Data on Li4MnNi5O12 by Materials Project

Abstract

Li4MnNi5O12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.10 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six NiO6 octahedra. There is four shorter (1.93 Å) and two longer (1.94 Å) Mn–O bond length. There are five inequivalent Ni+2.60+ sites. In the first Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–2.07 Å. In the second Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with three equivalent MnO6 octahedra and edges with three equivalent NiO6 octahedra. There are four shorter (1.90 Å) and two longer (2.12 Å) Ni–O bond lengths. In the third Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with three equivalent MnO6 octahedra and edges with three equivalent NiO6 octahedra. There are four shorter (1.90 Å) and two longer (2.12 Å) Ni–O bond lengths. In the fourth Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.92 Å. In the fifth Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn7+, and two Ni+2.60+ atoms to form distorted OLi2MnNi2 square pyramids that share corners with five OLi2MnNi2 square pyramids, edges with four OLi2MnNi2 square pyramids, and an edgeedge with one OLi2Ni3 trigonal bipyramid. In the second O2- site, O2- is bonded to two Li1+ and three Ni+2.60+ atoms to form distorted OLi2Ni3 trigonal bipyramids that share corners with four OLi2MnNi2 square pyramids, a cornercorner with one OLi2Ni3 trigonal bipyramid, edges with four OLi2MnNi2 square pyramids, and an edgeedge with one OLi2Ni3 trigonal bipyramid. In the third O2- site, O2- is bonded to two Li1+ and three Ni+2.60+ atoms to form distorted OLi2Ni3 square pyramids that share corners with three OLi2MnNi2 square pyramids, corners with two equivalent OLi2Ni3 trigonal bipyramids, edges with two OLi2MnNi2 square pyramids, and edges with three equivalent OLi2Ni3 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni+2.60+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, one Mn7+, and two Ni+2.60+ atoms to form distorted OLi2MnNi2 square pyramids that share corners with three OLi2MnNi2 square pyramids, corners with two equivalent OLi2Ni3 trigonal bipyramids, and edges with five OLi2MnNi2 square pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+ and two Ni+2.60+ atoms.