Materials Data on Mn(BiTe2)2 by Materials Project

Abstract

Bi2MnTe4 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi2MnTe4 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to six equivalent Te2- atoms to form MnTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent MnTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Mn–Te bond lengths are 2.94 Å. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent MnTe6 octahedra, edges with three equivalent MnTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are three shorter (3.07 Å) and three longer (3.31 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Mn2+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing TeMn3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.