Materials Data on Mn9Zn3O16 by Materials Project

Abstract

Mn9Zn3O16 is Spinel-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent Mn+2.89+ sites. In the first Mn+2.89+ site, Mn+2.89+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO4 tetrahedra, corners with four ZnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.30 Å. In the second Mn+2.89+ site, Mn+2.89+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six MnO6 octahedra. There are four shorter (1.97 Å) and two longer (2.27 Å) Mn–O bond lengths. In the third Mn+2.89+ site, Mn+2.89+ is bonded to four equivalent O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. All Mn–O bond lengths are 2.06 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. All Zn–O bond lengths are 2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. All Zn–O bond lengths are 2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn+2.89+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OMn3Zn trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Mn+2.89+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OMn3Zn trigonal pyramids. In the third O2- site, O2- is bonded to four Mn+2.89+ atoms to form distorted OMn4 trigonal pyramids that share corners with twelve OMn3Zn trigonal pyramids and edges with three OMn4 trigonal pyramids. In the fourth O2- site, O2- is bonded to three Mn+2.89+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with twelve OMn3Zn trigonal pyramids and edges with three OMn4 trigonal pyramids.