Materials Data on Mn2ZnO4 by Materials Project

ZnMn2O4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent ZnO6 pentagonal pyramids, edges with six MnO6 octahedra, and an edgeedge with one ZnO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.87–2.23 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six MnO6 octahedra and edges with two equivalent ZnO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six MnO6 octahedra and edges with two equivalent ZnO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with six equivalent MnO6 octahedra and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are four shorter (2.20 Å) and two longer (2.23 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the third O2- site, O2- is bonded to three Mn3+ and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing OMn3Zn2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Mn3+ and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing OMn3Zn2 trigonal bipyramids.