DOI: 10.17188/1308273
title: Materials Data on Li3Mn5(CuO6)2 by Materials Project

description: Li3Mn5(CuO6)2 crystallizes in the monoclinic C2 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 a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CuO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. 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 LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Li–O bond distances ranging from 2.08–2.18 Å. There are four inequivalent Mn+3.40+ sites. In the first Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Mn–O bond distances ranging from 1.97–2.11 Å. In the second Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Mn–O bond distances ranging from 1.97–2.06 Å. In the third Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. In the fourth Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three MnO6 octahedra, edges with two CuO6 octahedra, edges with three MnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Mn–O bond distances ranging from 1.91–2.24 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with five LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Cu–O bond distances ranging from 1.93–2.45 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Cu–O bond distances ranging from 1.99–2.46 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, three Mn+3.40+, and one Cu2+ atom to form distorted OLiMn3Cu square pyramids that share corners with nine OLiMn3Cu square pyramids and edges with eight OLi2Mn2Cu square pyramids. In the second O2- site, O2- is bonded to one Li1+, three Mn+3.40+, and one Cu2+ atom to form a mixture of edge and corner-sharing OLiMn3Cu square pyramids. In the third O2- site, O2- is bonded to two Li1+, two Mn+3.40+, and one Cu2+ atom to form OLi2Mn2Cu square pyramids that share corners with nine OLiMn3Cu square pyramids and edges with eight OLi2Mn2Cu square pyramids. In the fourth O2- site, O2- is bonded to two Li1+, two Mn+3.40+, and one Cu2+ atom to form OLi2Mn2Cu square pyramids that share corners with nine OLiMn3Cu square pyramids and edges with eight OLi2Mn2Cu square pyramids. In the fifth O2- site, O2- is bonded to one Li1+, three Mn+3.40+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLiMn3Cu square pyramids. In the sixth O2- site, O2- is bonded to two Li1+, two Mn+3.40+, and one Cu2+ atom to form distorted OLi2Mn2Cu square pyramids that share corners with nine OLiMn3Cu square pyramids and edges with eight OLi2Mn2Cu square pyramids.