DOI: 10.17188/1301177
title: Materials Data on Li3MgNi3O8 by Materials Project

description: Li3MgNi3O8 crystallizes in the triclinic P1 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 two equivalent MgO6 octahedra, corners with four equivalent NiO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 1.99–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.12–2.33 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are four shorter (2.02 Å) and two longer (2.06 Å) Mg–O bond lengths. There are three inequivalent Ni+3.67+ sites. In the first Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Ni–O bond distances ranging from 1.88–1.92 Å. In the second Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Ni–O bond distances ranging from 1.87–1.91 Å. In the third Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ni–O bond distances ranging from 1.89–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mg2+, and two Ni+3.67+ atoms to form OLi3MgNi2 octahedra that share corners with two equivalent OLi3MgNi2 octahedra, corners with four equivalent OLi2Ni3 square pyramids, edges with two equivalent OLi3MgNi2 octahedra, and edges with ten OLi2MgNi2 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the second O2- site, O2- is bonded to three Li1+, one Mg2+, and two Ni+3.67+ atoms to form OLi3MgNi2 octahedra that share corners with two equivalent OLi3MgNi2 octahedra, corners with four equivalent OLi2Ni3 square pyramids, edges with two equivalent OLi3MgNi2 octahedra, and edges with ten OLi2MgNi2 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the third O2- site, O2- is bonded to two Li1+, one Mg2+, and two Ni+3.67+ atoms to form OLi2MgNi2 square pyramids that share corners with nine OLi2MgNi2 square pyramids, edges with four OLi3MgNi2 octahedra, and edges with four OLi2MgNi2 square pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Mg2+, and two Ni+3.67+ atoms to form OLi2MgNi2 square pyramids that share corners with nine OLi2MgNi2 square pyramids, edges with four OLi3MgNi2 octahedra, and edges with four OLi2MgNi2 square pyramids. In the fifth O2- site, O2- is bonded to two Li1+ and three Ni+3.67+ atoms to form OLi2Ni3 square pyramids that share corners with four equivalent OLi3MgNi2 octahedra, corners with five OLi2MgNi2 square pyramids, edges with two equivalent OLi3MgNi2 octahedra, and edges with six OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the sixth O2- site, O2- is bonded to two Li1+ and three Ni+3.67+ atoms to form OLi2Ni3 square pyramids that share corners with four equivalent OLi3MgNi2 octahedra, corners with five OLi2MgNi2 square pyramids, edges with two equivalent OLi3MgNi2 octahedra, and edges with six OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. In the seventh O2- site, O2- is bonded to two Li1+, one Mg2+, and two Ni+3.67+ atoms to form OLi2MgNi2 square pyramids that share corners with nine OLi2MgNi2 square pyramids, edges with four OLi3MgNi2 octahedra, and edges with four OLi2MgNi2 square pyramids. In the eighth O2- site, O2- is bonded to two Li1+, one Mg2+, and two Ni+3.67+ atoms to form OLi2MgNi2 square pyramids that share corners with nine OLi2MgNi2 square pyramids, edges with four OLi3MgNi2 octahedra, and edges with four OLi2MgNi2 square pyramids.