Materials Data on Mn3Cd2O8 by Materials Project

Abstract

Cd2Mn3O8 is Marcasite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.94 Å) and two longer (1.96 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.46 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn4+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mn4+ and one Cd2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mn4+ and two equivalent Cd2+ atoms.