DOI: 10.17188/1294298
title: Materials Data on Li3Mn3NiO8 by Materials Project

description: Li3Mn3NiO8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–51°. There are a spread of Li–O bond distances ranging from 2.05–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–50°. There are a spread of Li–O bond distances ranging from 1.96–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–51°. There are a spread of Li–O bond distances ranging from 2.00–2.31 Å. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–52°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–54°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–55°. There are a spread of Mn–O bond distances ranging from 1.96–2.17 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MnO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ni–O bond distances ranging from 2.05–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Ni2+ atom to form OLi2Mn2Ni square pyramids that share corners with two OLi2Mn2Ni square pyramids, edges with two equivalent OLi3Mn3 octahedra, and edges with two OLi2Mn2Ni square pyramids. In the second O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Ni2+ atom to form OLi2Mn2Ni square pyramids that share corners with two OLi2Mn2Ni square pyramids, edges with two equivalent OLi3Mn3 octahedra, and edges with two OLi2Mn2Ni square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn+3.67+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded to three Li1+ and three Mn+3.67+ atoms to form edge-sharing OLi3Mn3 octahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn+3.67+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Ni2+ atom to form OLi2Mn2Ni square pyramids that share corners with two OLi2Mn2Ni square pyramids, edges with two equivalent OLi3Mn3 octahedra, and edges with two OLi2Mn2Ni square pyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn+3.67+, and one Ni2+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Mn+3.67+ atoms.