DOI: 10.17188/1206748
title: Materials Data on Mn2CuO4 by Materials Project

description: CuMn2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are three shorter (2.03 Å) and one longer (2.04 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.03 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (2.04 Å) and one longer (2.05 Å) Mn–O bond lengths. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two CuO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.26 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.10 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.07 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.22 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.23 Å. There are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Cu–O bond distances ranging from 1.98–2.04 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Cu–O bond distances ranging from 1.98–2.03 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.03–2.24 Å. In the fourth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Cu–O bond distances ranging from 1.98–2.05 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.03–2.20 Å. In the sixth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Cu–O bond distances ranging from 1.98–2.03 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mn3+ and two Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the tenth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form distorted OMn3Cu trigonal pyramids that share corners with two OMn3Cu trigonal pyramids and edges with three OMn4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form distorted OMn3Cu trigonal pyramids that share corners with two equivalent OMn3Cu tetrahedra, a cornercorner with one OMn4 trigonal pyramid, and edges with two equivalent OMn3Cu tetrahedra. In the twelfth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the fifteenth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form distorted OMn3Cu trigonal pyramids that share corners with two equivalent OMn3Cu trigonal pyramids and edges with three OMn4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Mn3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu tetrahedra. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Cu2+ atom.