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 twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.84 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with four 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 1.99–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with four 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 2.00–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with four 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 2.00–2.26 Å. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.84 Å. In the sixth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.84 Å) and two longer (1.85 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with four 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 1.99–2.30 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with four 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 1.99–2.27 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with four 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 2.00–2.28 Å. In the tenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.84 Å. In the eleventh Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.84 Å) and two longer (1.85 Å) Li–O bond length. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.00–2.26 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 1.99–2.29 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with four 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 1.99–2.25 Å. In the fifteenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.84 Å) and one longer (1.85 Å) Li–O bond length. In the sixteenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.84 Å) and one longer (1.85 Å) Li–O bond length. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.00–2.28 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with four 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 1.99–2.25 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with four 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 1.99–2.27 Å. In the twentieth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.84 Å) and two longer (1.85 Å) Li–O bond length. There are sixteen 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 six LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Ni–O bond distances ranging from 2.01–2.04 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 six LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (2.02 Å) and two longer (2.04 Å) Ni–O bond lengths. In the third Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Ni–O bond distances ranging from 2.01–2.04 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 six LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Ni–O bond distances ranging from 2.01–2.04 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 four LiO6 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 Ni–O bond distances ranging from 1.99–2.08 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 four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 1.98–2.07 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 four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. 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 four LiO6 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 Ni–O bond distances ranging from 2.00–2.08 Å. In the ninth Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 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 Ni–O bond distances ranging from 2.03–2.09 Å. In the tenth Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 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 Ni–O bond distances ranging from 1.98–2.07 Å. In the eleventh Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 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 Ni–O bond distances ranging from 1.99–2.09 Å. In the twelfth Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 2.00–2.08 Å. In the thirteenth Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Ni–O bond distances ranging from 2.01–2.08 Å. In the fourteenth Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 1.97–2.07 Å. In the fifteenth Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 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 Ni–O bond distances ranging from 1.99–2.07 Å. In the sixteenth Ni+2.75+ site, Ni+2.75+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 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 Ni–O bond distances ranging from 1.99–2.08 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form a mixture of distorted edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–85°. In the second O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form a mixture of distorted edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–85°. In the third O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the fourth O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form a mixture of distorted edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–85°. In the fifth O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form a mixture of distorted edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–85°. In the sixth O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the seventh O2- site, O2- is bonded to three Li1+ and three Ni+2.75+ atoms to form a mixture of distorted edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing