Materials Data on MnCd4O5 by Materials Project

Abstract

MnCd4O5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent CdO6 octahedra, edges with six equivalent MnO6 octahedra, and edges with six equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Mn–O bond lengths are 2.27 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CdO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine CdO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.37 Å) and three longer (2.41 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.39 Å) and three longer (2.40 Å) Cd–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn2+ and three equivalent Cd2+ atoms to form a mixture of corner and edge-sharing OMn3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to six equivalent Cd2+ atoms to form a mixture of corner and edge-sharing OCd6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to six Cd2+ atoms to form a mixture of corner and edge-sharing OCd6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.