DOI: 10.17188/1308291
title: Materials Data on Li4Mn2Cu3O10 by Materials Project

description: Li4Mn2Cu3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent CuO6 octahedra, an edgeedge with one CuO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Li–O bond distances ranging from 1.99–2.57 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with three equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Li–O bond distances ranging from 1.99–2.29 Å. Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Mn–O bond distances ranging from 1.88–2.04 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with five LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–24°. There are a spread of Cu–O bond distances ranging from 1.90–2.56 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Mn5+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+, one Mn5+, and three Cu2+ atoms to form distorted OLi2MnCu3 octahedra that share a cornercorner with one OLi2MnCu3 octahedra, corners with four OLi3Mn2 square pyramids, edges with two equivalent OLi2MnCu3 octahedra, and edges with six OLi3Mn2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+ and two equivalent Mn5+ atoms to form distorted OLi3Mn2 square pyramids that share corners with two equivalent OLi2MnCu3 octahedra, corners with six OLi3MnCu square pyramids, an edgeedge with one OLi2MnCu3 octahedra, and edges with five OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 6–16°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn5+, and one Cu2+ atom to form OLi3MnCu square pyramids that share a cornercorner with one OLi2MnCu3 octahedra, corners with six OLi3Mn2 square pyramids, edges with two equivalent OLi2MnCu3 octahedra, and edges with four OLi3Mn2 square pyramids. The corner-sharing octahedral tilt angles are 11°. In the fifth O2- site, O2- is bonded to two Li1+, one Mn5+, and two Cu2+ atoms to form distorted OLi2MnCu2 square pyramids that share a cornercorner with one OLi2MnCu3 octahedra, corners with seven OLi3Mn2 square pyramids, edges with three equivalent OLi2MnCu3 octahedra, and edges with two OLi3Mn2 square pyramids. The corner-sharing octahedral tilt angles are 8°.