DOI: 10.17188/1295086
title: Materials Data on Li3CoNi3O8 by Materials Project

description: Li3CoNi3O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two NiO6 octahedra, edges with four LiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–48°. There are a spread of Li–O bond distances ranging from 1.93–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two NiO6 octahedra, edges with four LiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–48°. There are a spread of Li–O bond distances ranging from 1.92–2.21 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two NiO6 octahedra, edges with four LiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–48°. There are a spread of Li–O bond distances ranging from 1.93–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two NiO6 octahedra, edges with four LiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–48°. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two NiO6 octahedra, edges with four LiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–48°. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two NiO6 octahedra, edges with four LiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–48°. There are a spread of Li–O bond distances ranging from 1.92–2.19 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six NiO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Co–O bond distances ranging from 1.89–1.92 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six NiO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Co–O bond distances ranging from 1.89–1.92 Å. There are six inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two LiO6 octahedra, edges with four NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–53°. There are a spread of Ni–O bond distances ranging from 1.91–2.11 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two LiO6 octahedra, edges with four NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–53°. There are a spread of Ni–O bond distances ranging from 1.91–2.12 Å. In the third Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two LiO6 octahedra, edges with four NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–54°. There are a spread of Ni–O bond distances ranging from 1.90–2.11 Å. In the fourth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two LiO6 octahedra, edges with four NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–53°. There are a spread of Ni–O bond distances ranging from 1.91–2.11 Å. In the fifth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two LiO6 octahedra, edges with four NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–54°. There are a spread of Ni–O bond distances ranging from 1.91–2.10 Å. In the sixth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two LiO6 octahedra, edges with four NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–53°. There are a spread of Ni–O bond distances ranging from 1.91–2.11 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form distorted OLi2CoNi2 trigonal bipyramids that share corners with seven OLi2CoNi2 square pyramids, corners with two OLi2CoNi2 trigonal bipyramids, edges with two OLi3Ni3 octahedra, edges with two OLi2CoNi2 square pyramids, and edges with two OLi2CoNi2 trigonal bipyramids. In the second O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form OLi2CoNi2 square pyramids that share corners with two OLi2CoNi2 square pyramids, corners with seven OLi2CoNi2 trigonal bipyramids, edges with two equivalent OLi3Ni3 octahedra, edges with two OLi2CoNi2 square pyramids, and edges with two OLi2CoNi2 trigonal bipyramids. In the third O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form distorted OLi2CoNi2 trigonal bipyramids that share corners with seven OLi2CoNi2 square pyramids, corners with two OLi2CoNi2 trigonal bipyramids, edges with two OLi3Ni3 octahedra, edges with two OLi2CoNi2 square pyramids, and edges with two OLi2CoNi2 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni+3.33+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form distorted OLi2CoNi2 square pyramids that share corners with two OLi2CoNi2 square pyramids, corners with seven OLi2CoNi2 trigonal bipyramids, edges with two equivalent OLi3Ni3 octahedra, edges with two OLi2CoNi2 square pyramids, and edges with two OLi2CoNi2 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form distorted OLi2CoNi2 square pyramids that share corners with two OLi2CoNi2 square pyramids, corners with seven OLi2CoNi2 trigonal bipyramids, edges with two equivalent OLi3Ni3 octahedra, edges with two OLi2CoNi2 square pyramids, and edges with two OLi2CoNi2 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form distorted OLi2CoNi2 trigonal bipyramids that share corners with seven OLi2CoNi2 square pyramids, corners with two OLi2CoNi2 trigonal bipyramids, edges with two OLi3Ni3 octahedra, edges with two OLi2CoNi2 square pyramids, and edges with two OLi2CoNi2 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form distorted OLi2CoNi2 trigonal bipyramids that share corners with seven OLi2CoNi2 square pyramids, corners with two OLi2CoNi2 trigonal bipyramids, edges with two OLi3Ni3 octahedra, edges with two OLi2CoNi2 square pyramids, and edges with two OLi2CoNi2 trigonal bipyramids. In the ninth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form distorted OLi2CoNi2 square pyramids that share corners with two OLi2CoNi2 square pyramids, corners with seven OLi2CoNi2 trigonal bipyramids, edges with two equivalent OLi3Ni3 octahedra, edges with two OLi2CoNi2 square pyramids, and edges with two OLi2CoNi2 trigonal bipyramids. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni+3.33+ atoms. In the eleventh O2- site, O2- is bonded to three Li1+ and three Ni+3.33+ atoms to form edge-sharing OLi3Ni3 octahedra. In the twelfth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form distorted OLi2CoNi2 square pyramids that share corners with two OLi2CoNi2 square pyramids, corners with seven OLi2CoNi2 trigonal bipyramids, edges with two equivalent OLi3Ni3 octahedra, edges with two OLi2CoNi2 square pyramids, and edges with two OLi2CoNi2 trigonal bipyramids. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Ni+3.33+ atoms to form edge-sharing OLi3Ni3 octahedra. In the fourteenth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form distorted OLi2CoNi2 trigonal bipyramids that share corners with seven OLi2CoNi2 square pyramids, corners with two OLi2CoNi2 trigonal bipyramids, edges with two OLi3Ni3 octahedra, edges with two OLi2CoNi2 square pyramids, and edges with two OLi2CoNi2 trigonal bipyramids. In the fifteenth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form distorted OLi2CoNi2 square pyramids that share corners with two OLi2CoNi2 square pyramids, corners with seven OLi2CoNi2 trigonal bipyramids, edges with two equivalent OLi3Ni3 octahedra, edges with two OLi2CoNi2 square pyramids, and edges with two OLi2CoNi2 trigonal bipyramids. In the sixteenth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form distorted OLi2CoNi2 trigonal bipyramids that share corners with seven OLi2CoNi2 square pyramids, corners with two OLi2CoNi2 trigonal bipyramids, edges with two OLi3Ni3 octahedra, edges with two OLi2CoNi2 square pyramids, and edges with two OLi2CoNi2 trigonal bipyramids.