Materials Data on Mn2FeSe3 by Materials Project
Mn2FeSe3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with three equivalent MnSe6 octahedra, corners with three equivalent FeSe6 octahedra, edges with three equivalent FeSe6 octahedra, and edges with nine equivalent MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.49 Å) and three longer (2.52 Å) Mn–Se bond lengths. Fe2+ is bonded to six equivalent Se2- atoms to form FeSe6 octahedra that share corners with six equivalent MnSe6 octahedra, edges with six equivalent MnSe6 octahedra, and edges with six equivalent FeSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Fe–Se bond lengths are 2.46 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mn2+ and three equivalent Fe2+ atoms to form a mixture of edge and corner-sharing SeMn3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se2- site, Se2- is bonded to six equivalent Mn2+ atoms to form a mixture of edge and corner-sharing SeMn6 octahedra. The corner-sharing octahedral tilt angles are 1°.