Materials Data on Mn4Zn3(NiO6)2 by Materials Project
Mn4Zn3(NiO6)2 is Spinel-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.17 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.15 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three equivalent NiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six ZnO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.13 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent NiO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Zn–O bond distances ranging from 1.98–2.02 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent NiO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are two shorter (2.00 Å) and two longer (2.01 Å) Zn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn+3.50+, one Ni2+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.50+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn+3.50+, one Ni2+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn+3.50+, two equivalent Ni2+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.50+, one Ni2+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded to two Mn+3.50+, one Ni2+, and one Zn2+ atom to form distorted corner-sharing OMn2ZnNi trigonal pyramids.