Materials Data on Mn4CdO5 by Materials Project

Abstract

Mn4CdO5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four equivalent CdO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 2.23–2.35 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CdO6 octahedra, corners with five MnO6 octahedra, and edges with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 2.19–2.29 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CdO6 octahedra, edges with four equivalent CdO6 octahedra, and edges with eight equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.29 Å) and two longer (2.40 Å) Cd–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mn2+ and one Cd2+ atom to form a mixture of corner and edge-sharing OMn5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to two equivalent Mn2+ and four equivalent Cd2+ atoms to form OMn2Cd4 octahedra that share corners with six OMn2Cd4 octahedra and edges with twelve OMn5Cd octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to six Mn2+ atoms to form a mixture of corner and edge-sharing OMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.