Materials Data on Li2Mn5(CuO6)2 by Materials Project

Li2Mn5(CuO6)2 crystallizes in the monoclinic P2_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 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 2–24°. There are a spread of Li–O bond distances ranging from 1.99–2.63 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 MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of Li–O bond distances ranging from 2.08–2.18 Å. There are five inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Mn–O bond distances ranging from 1.96–2.08 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, edges with two MnO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Mn–O bond distances ranging from 1.90–2.03 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form distorted 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 LiO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Mn–O bond distances ranging from 1.90–2.25 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Mn–O bond distances ranging from 1.96–2.04 Å. In the fifth Mn4+ site, Mn4+ 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 LiO6 octahedra, edges with two CuO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Mn–O bond distances ranging from 1.89–2.20 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, edges with four LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Cu–O bond distances ranging from 1.87–2.52 Å. In the second Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Cu–O bond distances ranging from 1.98–2.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two Mn4+, and one Cu1+ atom to form a mixture of edge and corner-sharing OLi2Mn2Cu square pyramids. In the second O2- site, O2- is bonded to one Li1+, three Mn4+, and one Cu1+ atom to form distorted OLiMn3Cu square pyramids that share corners with six OLi2Mn2Cu square pyramids and edges with three OLiMn3Cu square pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn4+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a see-saw-like geometry to three Mn4+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn4+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a see-saw-like geometry to one Li1+, two Mn4+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a see-saw-like geometry to one Li1+, two Mn4+, and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn4+, and one Cu1+ atom. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Mn4+ and one Cu1+ atom. In the tenth O2- site, O2- is bonded to one Li1+, three Mn4+, and one Cu1+ atom to form distorted OLiMn3Cu square pyramids that share corners with two OLiMn3Cu square pyramids and edges with five OLi2Mn2Cu square pyramids. In the eleventh O2- site, O2- is bonded to one Li1+, three Mn4+, and one Cu1+ atom to form OLiMn3Cu square pyramids that share corners with three OLi2Mn2Cu square pyramids and edges with four OLiMn3Cu square pyramids. In the twelfth O2- site, O2- is bonded to two Li1+, two Mn4+, and one Cu1+ atom to form a mixture of edge and corner-sharing OLi2Mn2Cu square pyramids.