Materials Data on Mn2In2Se5 by Materials Project

Abstract

Mn2In2Se5 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Mn2In2Se5 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with three equivalent MnSe6 octahedra, corners with three equivalent InSe4 tetrahedra, and edges with nine equivalent MnSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.68 Å) and three longer (2.83 Å) Mn–Se bond lengths. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent MnSe6 octahedra and corners with six equivalent InSe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are one shorter (2.57 Å) and three longer (2.66 Å) In–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Mn2+ and one In3+ atom to form distorted SeMn3In tetrahedra that share corners with three equivalent SeMn6 octahedra, corners with six equivalent SeMn3In tetrahedra, and edges with three equivalent SeMn6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Se2- site, Se2- is bonded to six equivalent Mn2+ atoms to form SeMn6 octahedra that share corners with six equivalent SeMn3In tetrahedra, edges with six equivalent SeMn6 octahedra, and edges with six equivalent SeMn3In tetrahedra.