Materials Data on Li7MgNi7O16 by Materials Project

Abstract

Li7MgNi7O16 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four NiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 1.94–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five NiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 1.95–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with four NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.12–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.05–2.12 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six NiO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Mg–O bond distances ranging from 1.99–2.08 Å. There are five inequivalent Ni+3.29+ sites. In the first Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one MgO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Ni–O bond distances ranging from 1.87–2.05 Å. In the second Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Ni–O bond distances ranging from 1.87–1.90 Å. In the third Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four LiO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Ni–O bond distances ranging from 1.89–2.07 Å. In the fourth Ni+3.29+ site, Ni+3.29+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Ni–O bond distances ranging from 1.92–2.06 Å. In the fifth Ni+3.29+ site, Ni+3.29+ 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 five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Ni–O bond distances ranging from 1.84–1.93 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ni+3.29+ atoms to form OLi3Ni3 octahedra that share corners with four OLi3Ni3 octahedra, corners with two equivalent OLi2MgNi2 square pyramids, edges with seven OLi3Ni3 octahedra, and edges with five OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the second O2- site, O2- is bonded to three Li1+ and three Ni+3.29+ atoms to form OLi3Ni3 octahedra that share corners with three OLi3Ni3 octahedra, corners with three OLi2MgNi2 square pyramids, edges with nine OLi3Ni3 octahedra, and edges with three OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the third O2- site, O2- is bonded to three Li1+ and three Ni+3.29+ atoms to form OLi3Ni3 octahedra that share corners with three OLi3Ni3 octahedra, corners with three OLi2MgNi2 square pyramids, edges with nine OLi3Ni3 octahedra, and edges with three OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+3.29+ atoms to form OLi3Ni3 octahedra that share corners with five OLi3Ni3 octahedra, a cornercorner with one OLi2MgNi2 square pyramid, edges with nine OLi3Ni3 octahedra, and edges with three OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the fifth O2- site, O2- is bonded to two Li1+, one Mg2+, and three Ni+3.29+ atoms to form OLi2MgNi3 octahedra that share corners with four OLi3Ni3 octahedra, corners with two equivalent OLi2MgNi2 square pyramids, edges with seven OLi3Ni3 octahedra, and edges with five OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 3–7°. In the sixth O2- site, O2- is bonded to two Li1+, one Mg2+, and two Ni+3.29+ atoms to form OLi2MgNi2 square pyramids that share corners with three OLi3Ni3 octahedra, corners with six OLi2MgNi2 square pyramids, edges with seven OLi3Ni3 octahedra, and an edgeedge with one OLi2MgNi2 square pyramid. The corner-sharing octahedra tilt angles range from 8–12°. In the seventh O2- site, O2- is bonded to three Li1+ and two Ni+3.29+ atoms to form OLi3Ni2 square pyramids that share corners with three OLi3Ni3 octahedra, corners with six OLi2MgNi2 square pyramids, edges with seven OLi3Ni3 octahedra, and an edgeedge with one OLi2MgNi2 square pyramid. The corner-sharing octahedra tilt angles range from 6–9°. In the eighth O2- site, O2- is bonded to two Li1+, one Mg2+, and two Ni+3.29+ atoms to form OLi2MgNi2 square pyramids that share corners with five OLi3Ni3 octahedra, corners with four OLi2MgNi2 square pyramids, edges with five OLi3Ni3 octahedra, and edges with three OLi2MgNi2 square pyramids. The corner-sharing octahedra tilt angles range from 7–11°.