DOI: 10.17188/1298903
title: Materials Data on Li6MgNi7O16 by Materials Project

description: Li6MgNi7O16 crystallizes in the triclinic P-1 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 a cornercorner with one MgO6 octahedra, corners with five NiO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.01–2.27 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with five NiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Li–O bond distances ranging from 2.01–2.32 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 three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.02–2.25 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Mg–O bond distances ranging from 2.02–2.06 Å. There are four inequivalent Ni+3.43+ sites. In the first Ni+3.43+ site, Ni+3.43+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 1.89–1.91 Å. In the second Ni+3.43+ site, Ni+3.43+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with four LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ni–O bond distances ranging from 1.88–2.08 Å. In the third Ni+3.43+ site, Ni+3.43+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Ni–O bond distances ranging from 1.88–2.10 Å. In the fourth Ni+3.43+ site, Ni+3.43+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Ni–O bond distances ranging from 1.87–1.91 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mg2+, and two equivalent Ni+3.43+ atoms to form OLi3MgNi2 octahedra that share corners with two OLi3MgNi2 octahedra, corners with four OLi2MgNi2 square pyramids, edges with six OLi3MgNi2 octahedra, and edges with six OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Li1+, one Mg2+, and two Ni+3.43+ atoms to form OLi3MgNi2 octahedra that share corners with two OLi3MgNi2 octahedra, corners with four OLi2MgNi2 square pyramids, edges with five OLi3MgNi2 octahedra, and edges with seven OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to two Li1+, one Mg2+, and two Ni+3.43+ atoms to form OLi2MgNi2 square pyramids that share corners with two OLi3MgNi2 octahedra, corners with seven OLi2MgNi2 square pyramids, edges with six OLi3MgNi2 octahedra, and edges with two OLi2Ni3 square pyramids. The corner-sharing octahedra tilt angles range from 4–5°. In the fourth O2- site, O2- is bonded to two Li1+ and three Ni+3.43+ atoms to form OLi2Ni3 square pyramids that share corners with two OLi3MgNi2 octahedra, corners with seven OLi2MgNi2 square pyramids, edges with four OLi3MgNi2 octahedra, and edges with four OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 4–10°. In the fifth O2- site, O2- is bonded to two Li1+ and three Ni+3.43+ atoms to form OLi2Ni3 square pyramids that share corners with two OLi3MgNi2 octahedra, corners with seven OLi2MgNi2 square pyramids, edges with two OLi3MgNi2 octahedra, and edges with six OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 6–11°. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.43+ atoms to form OLi2Ni3 square pyramids that share a cornercorner with one OLi3MgNi2 octahedra, corners with eight OLi2MgNi2 square pyramids, and edges with eight OLi2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the seventh O2- site, O2- is bonded to two Li1+ and three Ni+3.43+ atoms to form OLi2Ni3 square pyramids that share a cornercorner with one OLi3MgNi2 octahedra, corners with eight OLi2MgNi2 square pyramids, an edgeedge with one OLi3MgNi2 octahedra, and edges with seven OLi2Ni3 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the eighth O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.43+ atoms to form a mixture of corner and edge-sharing OLi2Ni3 square pyramids.