Materials Data on Li5Ni5O9F by Materials Project

Abstract

Li5Ni5O9F is Caswellsilverite-derived structured and crystallizes in the triclinic P1 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 six NiO6 octahedra, edges with six LiO5F 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 2.07–2.21 Å. In the second Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form LiO5F 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 2–9°. There are a spread of Li–O bond distances ranging from 2.06–2.25 Å. The Li–F bond length is 2.03 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 six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.02–2.16 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form LiO5F octahedra that share corners with six NiO5F octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.03–2.21 Å. The Li–F bond length is 2.06 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form LiO5F 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 4–10°. There are a spread of Li–O bond distances ranging from 2.04–2.16 Å. The Li–F bond length is 2.03 Å. There are five inequivalent Ni+2.80+ sites. In the first Ni+2.80+ site, Ni+2.80+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO5F octahedra, edges with six LiO6 octahedra, and edges with six NiO5F octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ni–O bond distances ranging from 1.89–2.08 Å. In the second Ni+2.80+ site, Ni+2.80+ is bonded to five O2- and one F1- atom to form NiO5F 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 5–10°. There are a spread of Ni–O bond distances ranging from 2.01–2.06 Å. The Ni–F bond length is 2.15 Å. In the third Ni+2.80+ site, Ni+2.80+ is bonded to five O2- and one F1- atom to form NiO5F 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 4–11°. There are a spread of Ni–O bond distances ranging from 1.88–2.05 Å. The Ni–F bond length is 2.19 Å. In the fourth Ni+2.80+ site, Ni+2.80+ 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 3–10°. There are a spread of Ni–O bond distances ranging from 1.88–2.06 Å. In the fifth Ni+2.80+ site, Ni+2.80+ is bonded to five O2- and one F1- atom to form NiO5F 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 2–8°. There are a spread of Ni–O bond distances ranging from 1.89–2.02 Å. The Ni–F bond length is 2.16 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ni+2.80+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra, edges with two equivalent FLi3Ni3 octahedra, and edges with ten OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the second O2- site, O2- is bonded to three Li1+ and three Ni+2.80+ atoms to form OLi3Ni3 octahedra that share corners with two equivalent FLi3Ni3 octahedra, corners with four OLi3Ni3 octahedra, an edgeedge with one FLi3Ni3 octahedra, and edges with eleven OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the third O2- site, O2- is bonded to three Li1+ and three Ni+2.80+ atoms to form OLi3Ni3 octahedra that share corners with two equivalent FLi3Ni3 octahedra, corners with four OLi3Ni3 octahedra, an edgeedge with one FLi3Ni3 octahedra, and edges with eleven OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+2.80+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra, edges with two equivalent FLi3Ni3 octahedra, and edges with ten OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fifth O2- site, O2- is bonded to three Li1+ and three Ni+2.80+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra, an edgeedge with one FLi3Ni3 octahedra, and edges with eleven OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the sixth O2- site, O2- is bonded to three Li1+ and three Ni+2.80+ atoms to form OLi3Ni3 octahedra that share a cornercorner with one FLi3Ni3 octahedra, corners with five OLi3Ni3 octahedra, an edgeedge with one FLi3Ni3 octahedra, and edges with eleven OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the seventh O2- site, O2- is bonded to three Li1+ and three Ni+2.80+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra, edges with two equivalent FLi3Ni3 octahedra, and edges with ten OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eighth O2- site, O2- is bonded to three Li1+ and three Ni+2.80+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra, an edgeedge with one FLi3Ni3 octahedra, and edges with eleven OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the ninth O2- site, O2- is bonded to three Li1+ and three Ni+2.80+ atoms to form OLi3Ni3 octahedra that share a cornercorner with one FLi3Ni3 octahedra, corners with five OLi3Ni3 octahedra, an edgeedge with one FLi3Ni3 octahedra, and edges with eleven OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. F1- is bonded to three Li1+ and three Ni+2.80+ atoms to form FLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°.