DOI: 10.17188/1301437
title: Materials Data on Li4CoNi5O12 by Materials Project

description: Li4CoNi5O12 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 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.02 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. In the third 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 2.01–2.13 Å. In the fourth 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 2.02–2.10 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with six NiO6 octahedra. There is two shorter (1.90 Å) and four longer (1.91 Å) Co–O bond length. 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 1.86–1.92 Å. In the second Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with three equivalent CoO6 octahedra and edges with three equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–2.11 Å. In the third Ni+3.20+ site, Ni+3.20+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with three equivalent CoO6 octahedra and edges with three equivalent 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 1.90–2.08 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 1.91–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Co4+, and two Ni+3.20+ atoms to form distorted OLi2CoNi2 square pyramids that share corners with three OLi2CoNi2 square pyramids, corners with two equivalent OLi2Ni3 trigonal bipyramids, and edges with five OLi2CoNi2 square pyramids. In the second O2- site, O2- is bonded to two Li1+, one Co4+, and two Ni+3.20+ atoms to form distorted OLi2CoNi2 square pyramids that share corners with three OLi2CoNi2 square pyramids, corners with two equivalent OLi2Ni3 trigonal bipyramids, and edges with five OLi2CoNi2 square pyramids. In the third O2- site, O2- is bonded to two Li1+ and three Ni+3.20+ atoms to form distorted OLi2Ni3 square pyramids that share corners with three OLi2Ni3 square pyramids, corners with two OLi2Ni3 trigonal bipyramids, edges with two OLi2CoNi2 square pyramids, and edges with three OLi2Ni3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two Li1+ and three Ni+3.20+ atoms to form distorted OLi2Ni3 trigonal bipyramids that share corners with four OLi2CoNi2 square pyramids, a cornercorner with one OLi2Ni3 trigonal bipyramid, edges with four OLi2Ni3 square pyramids, and an edgeedge with one OLi2Ni3 trigonal bipyramid. In the fifth O2- site, O2- is bonded to two Li1+ and three Ni+3.20+ atoms to form distorted OLi2Ni3 square pyramids that share corners with three OLi2Ni3 square pyramids, corners with two OLi2Ni3 trigonal bipyramids, edges with two OLi2CoNi2 square pyramids, and edges with three OLi2Ni3 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni+3.20+ atoms. In the seventh O2- site, O2- is bonded to two Li1+ and three Ni+3.20+ atoms to form distorted OLi2Ni3 trigonal bipyramids that share corners with four OLi2CoNi2 square pyramids, a cornercorner with one OLi2Ni3 trigonal bipyramid, edges with four OLi2Ni3 square pyramids, and an edgeedge with one OLi2Ni3 trigonal bipyramid. In the eighth O2- site, O2- is bonded to two Li1+, one Co4+, and two Ni+3.20+ atoms to form distorted OLi2CoNi2 square pyramids that share corners with five OLi2CoNi2 square pyramids, edges with four OLi2CoNi2 square pyramids, and an edgeedge with one OLi2Ni3 trigonal bipyramid. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Co4+ and two Ni+3.20+ atoms. In the tenth O2- site, O2- is bonded to two Li1+, one Co4+, and two Ni+3.20+ atoms to form distorted OLi2CoNi2 square pyramids that share corners with five OLi2CoNi2 square pyramids, edges with four OLi2CoNi2 square pyramids, and an edgeedge with one OLi2Ni3 trigonal bipyramid. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Co4+ and two Ni+3.20+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Ni+3.20+ atoms.