DOI: 10.17188/1306132
title: Materials Data on Li4Mn3Fe2Cu3O16 by Materials Project

description: Li4Mn3Fe2Cu3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four CuO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three equivalent FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Li–O bond distances ranging from 1.78–1.91 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–1.95 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four MnO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There is three shorter (1.93 Å) and one longer (2.02 Å) Li–O bond length. There are two inequivalent Mn+5.33+ sites. In the first Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with four equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. In the second Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CuO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cu–O bond distances ranging from 1.92–2.10 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cu–O bond distances ranging from 1.96–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+5.33+, one Fe3+, and one Cu2+ atom. In the second O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Cu2+ atoms to form distorted corner-sharing OLiFeCu2 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+5.33+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Mn+5.33+, and two equivalent Cu2+ atoms to form distorted corner-sharing OLiMnCu2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Mn+5.33+, and one Cu2+ atom to form distorted corner-sharing OLiMn2Cu tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+5.33+, one Fe3+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two equivalent Cu2+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mn+5.33+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded to one Li1+, one Mn+5.33+, one Fe3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLiMnFeCu tetrahedra. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn+5.33+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+5.33+, one Fe3+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+5.33+, and one Fe3+ atom.