DOI: 10.17188/1290663
title: Materials Data on Li5Nb2Cu5O12 by Materials Project

description: Li5Nb2Cu5O12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three 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 NbO6 octahedra, corners with three CuO6 octahedra, edges with two NbO6 octahedra, edges with three CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–21°. There are a spread of Li–O bond distances ranging from 2.05–2.43 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 NbO6 octahedra, corners with three CuO6 octahedra, edges with two NbO6 octahedra, edges with three CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–23°. There are a spread of Li–O bond distances ranging from 2.03–2.43 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Li–O bond distances ranging from 2.01–2.43 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Nb–O bond distances ranging from 1.97–2.07 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Nb–O bond distances ranging from 2.00–2.07 Å. There are four inequivalent Cu+1.80+ sites. In the first Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Cu–O bond distances ranging from 2.04–2.51 Å. In the second Cu+1.80+ site, Cu+1.80+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.12 Å. In the third Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–23°. There are a spread of Cu–O bond distances ranging from 2.01–2.57 Å. In the fourth Cu+1.80+ site, Cu+1.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–21°. There are a spread of Cu–O bond distances ranging from 1.99–2.55 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Nb5+, and one Cu+1.80+ atom. In the second O2- site, O2- is bonded to two Li1+, one Nb5+, and three Cu+1.80+ atoms to form distorted OLi2NbCu3 octahedra that share corners with four OLi2NbCu3 octahedra, corners with two equivalent OLi2NbCu2 square pyramids, edges with seven OLi2NbCu3 octahedra, and edges with three equivalent OLi2NbCu2 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the third O2- site, O2- is bonded to three Li1+, one Nb5+, and two Cu+1.80+ atoms to form distorted OLi3NbCu2 octahedra that share corners with four OLi2NbCu3 octahedra, corners with two equivalent OLi2NbCu2 square pyramids, and edges with seven OLi2NbCu3 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the fourth O2- site, O2- is bonded to two Li1+, one Nb5+, and two Cu+1.80+ atoms to form distorted OLi2NbCu2 square pyramids that share corners with eight OLi2NbCu3 octahedra, a cornercorner with one OLi2NbCu2 square pyramid, edges with six OLi2NbCu3 octahedra, and an edgeedge with one OLi2NbCu2 square pyramid. The corner-sharing octahedra tilt angles range from 11–82°. In the fifth O2- site, O2- is bonded to three Li1+, one Nb5+, and two Cu+1.80+ atoms to form OLi3NbCu2 octahedra that share corners with four OLi2NbCu3 octahedra, corners with two equivalent OLi2NbCu2 square pyramids, and edges with seven OLi2NbCu3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the sixth O2- site, O2- is bonded to two Li1+, one Nb5+, and three Cu+1.80+ atoms to form distorted OLi2NbCu3 octahedra that share corners with four OLi2NbCu3 octahedra, corners with two equivalent OLi2NbCu2 square pyramids, edges with seven OLi2NbCu3 octahedra, and edges with three equivalent OLi2NbCu2 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°.