Materials Data on Li5(NiO2)4 by Materials Project

Abstract

Li5(NiO2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with six NiO6 octahedra, and edges with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–64°. There are a spread of Li–O bond distances ranging from 1.85–1.90 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with six NiO6 octahedra, and edges with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–64°. There are a spread of Li–O bond distances ranging from 1.84–1.90 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.49 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with six NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.24 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.20 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.46 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with six NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.24 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.55 Å. There are eight inequivalent Ni+2.75+ sites. In the first Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with three NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–53°. There are a spread of Ni–O bond distances ranging from 1.97–2.33 Å. In the second Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with three NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–53°. There are a spread of Ni–O bond distances ranging from 1.96–2.32 Å. In the third Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ni–O bond distances ranging from 2.00–2.16 Å. In the fourth Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ni–O bond distances ranging from 2.02–2.09 Å. In the fifth Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ni–O bond distances ranging from 1.94–2.21 Å. In the sixth Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ni–O bond distances ranging from 1.98–2.18 Å. In the seventh Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ni–O bond distances ranging from 2.02–2.09 Å. In the eighth Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ni–O bond distances ranging from 1.94–2.21 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni+2.75+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni+2.75+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Ni+2.75+ atoms. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form edge-sharing OLi3Ni3 octahedra. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Ni+2.75+ atoms. In the sixth O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form edge-sharing OLi3Ni3 octahedra. In the seventh O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form distorted edge-sharing OLi3Ni3 pentagonal pyramids. In the eighth O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form edge-sharing OLi3Ni3 octahedra. In the ninth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Ni+2.75+ atoms. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Ni+2.75+ atoms. In the eleventh O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form edge-sharing OLi3Ni3 octahedra. In the twelfth O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form edge-sharing OLi3Ni3 octahedra. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form distorted edge-sharing OLi3Ni3 pentagonal pyramids. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Ni+2.75+ atoms. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form edge-sharing OLi3Ni3 octahedra. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni+2.75+ atoms.