Materials Data on Li3Cu2Ni5O12 by Materials Project

Abstract

Li3Ni5Cu2O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine 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 LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CuO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Li–O bond distances ranging from 2.01–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CuO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Li–O bond distances ranging from 2.00–2.27 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CuO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CuO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. There are a spread of Li–O bond distances ranging from 2.04–2.28 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CuO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Li–O bond distances ranging from 1.99–2.41 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CuO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Li–O bond distances ranging from 1.98–2.39 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Li–O bond distances ranging from 2.02–2.19 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Li–O bond distances ranging from 2.03–2.18 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Li–O bond distances ranging from 2.01–2.23 Å. There are fifteen inequivalent Ni+3.60+ sites. In the first Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Ni–O bond distances ranging from 1.99–2.11 Å. In the second Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. There are a spread of Ni–O bond distances ranging from 1.98–2.10 Å. In the third Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Ni–O bond distances ranging from 2.02–2.09 Å. In the fourth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. There are a spread of Ni–O bond distances ranging from 1.89–2.15 Å. In the fifth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Ni–O bond distances ranging from 1.89–2.13 Å. In the sixth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two NiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Ni–O bond distances ranging from 1.86–1.97 Å. In the seventh Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Ni–O bond distances ranging from 1.91–2.13 Å. In the eighth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two NiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Ni–O bond distances ranging from 1.85–1.99 Å. In the ninth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, edges with two CuO6 octahedra, edges with three NiO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ni–O bond distances ranging from 1.90–2.17 Å. In the tenth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two NiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Ni–O bond distances ranging from 1.89–1.97 Å. In the eleventh Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, edges with two CuO6 octahedra, edges with three NiO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ni–O bond distances ranging from 1.95–2.15 Å. In the twelfth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, edges with two CuO6 octahedra, edges with three NiO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Ni–O bond distances ranging from 1.89–2.16 Å. In the thirteenth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, edges with two CuO6 octahedra, edges with three NiO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Ni–O bond distances ranging from 1.89–2.15 Å. In the fourteenth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, edges with two CuO6 octahedra, edges with three NiO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ni–O bond distances ranging from 1.90–2.14 Å. In the fifteenth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, edges with two CuO6 octahedra, edges with three NiO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Ni–O bond distances ranging from 1.90–2.13 Å. There are six inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Cu–O bond distances ranging from 1.84–2.42 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Cu–O bond distances ranging from 1.84–2.38 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Cu–O bond distances ranging from 1.84–2.41 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Cu–O bond distances ranging from 1.84–2.46 Å. In the fifth Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt ang