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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MnGeTe2 by Materials Project

MnGeTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent Te2- atoms to form MnTe6 octahedra that share corners with six equivalent GeTe6 octahedra, edges with six equivalent MnTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Mn–Te bond lengths are 2.69 Å. Ge2+ is bonded to six equivalent Te2- atoms to form GeTe6 octahedra that share corners with six equivalent MnTe6 octahedra, edges with six equivalent MnTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Ge–Te bond lengths are 2.98 Å. Te2- is bonded to three equivalent Mn2+ and three equivalent Ge2+ atoms to form a mixture of distorted edge and corner-sharing TeMn3Ge3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnGeTe2 by Materials Project

MnGeTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with six equivalent MnTe6 octahedra, edges with four equivalent MnTe6 octahedra, and edges with eight equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.95 Å) and two longer (2.97 Å) Mn–Te bond lengths. Ge2+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with six equivalent GeTe6 octahedra, edges with four equivalent GeTe6 octahedra, and edges with eight equivalent MnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.95 Å) and two longer (2.97 Å) Ge–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four equivalent Mn2+ and two equivalent Ge2+ atoms to form a mixture of edge and corner-sharing TeMn4Ge2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to two equivalent Mn2+ and four equivalent Ge2+ atoms to form TeMn2Ge4 octahedra that share corners with six equivalent TeMn2Ge4 octahedra and edges with twelve TeMn4Ge2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗