Materials Data on Mn(InTe2)2 by Materials Project

Abstract

MnIn2Te4 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with four equivalent MnTe6 octahedra, corners with five InTe4 tetrahedra, edges with two equivalent MnTe6 octahedra, and edges with two equivalent InTe4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–Te bond distances ranging from 2.90–3.04 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with three equivalent MnTe6 octahedra, corners with three InTe4 tetrahedra, and edges with two equivalent MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 61–81°. There are one shorter (2.83 Å) and three longer (2.85 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent MnTe6 octahedra, corners with three InTe4 tetrahedra, and edges with two equivalent InTe4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of In–Te bond distances ranging from 2.83–2.90 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to one Mn2+ and two equivalent In3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the third Te2- site, Te2- is bonded to two equivalent Mn2+ and two In3+ atoms to form distorted TeMn2In2 tetrahedra that share corners with two equivalent TeMn2In2 tetrahedra, corners with five equivalent TeMn3In trigonal pyramids, and an edgeedge with one TeMn3In trigonal pyramid. In the fourth Te2- site, Te2- is bonded to three equivalent Mn2+ and one In3+ atom to form TeMn3In trigonal pyramids that share corners with five equivalent TeMn2In2 tetrahedra, corners with six equivalent TeMn3In trigonal pyramids, and an edgeedge with one TeMn2In2 tetrahedra.