Materials Data on Mn(InSe2)2 by Materials Project
MnIn2Se4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three MnIn2Se4 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with three equivalent InSe6 octahedra and corners with six equivalent MnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.52 Å) and one longer (2.59 Å) Mn–Se bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with three equivalent MnSe4 tetrahedra, corners with three equivalent InSe4 tetrahedra, and edges with six equivalent InSe6 octahedra. There are three shorter (2.78 Å) and three longer (2.86 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent InSe6 octahedra and corners with six equivalent InSe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.62 Å) and three longer (2.67 Å) In–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three equivalent Mn2+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the third Se2- site, Se2- is bonded to one Mn2+ and three equivalent In3+ atoms to form distorted SeMnIn3 tetrahedra that share corners with six equivalent SeMnIn3 tetrahedra, corners with three equivalent SeIn4 trigonal pyramids, and edges with three equivalent SeIn4 trigonal pyramids. In the fourth Se2- site, Se2- is bonded to four In3+ atoms to form distorted SeIn4 trigonal pyramids that share corners with three equivalent SeMnIn3 tetrahedra, corners with six equivalent SeIn4 trigonal pyramids, and edges with three equivalent SeMnIn3 tetrahedra.