Materials Data on Mn2InCuTe4 by Materials Project

Abstract

Mn2CuInTe4 is alpha Po-derived structured and crystallizes in the tetragonal I4/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, edges with four equivalent CuTe6 octahedra, and edges with four equivalent InTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.92 Å) and four longer (2.93 Å) Mn–Te bond lengths. Cu1+ is bonded to six Te2- atoms to form CuTe6 octahedra that share corners with two equivalent InTe6 octahedra, corners with four equivalent CuTe6 octahedra, edges with four equivalent InTe6 octahedra, and edges with eight equivalent MnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.74 Å) and four longer (2.93 Å) Cu–Te bond lengths. In3+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with two equivalent CuTe6 octahedra, corners with four equivalent InTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with eight equivalent MnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.93 Å) and two longer (3.10 Å) In–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Mn2+, two equivalent Cu1+, and two equivalent In3+ atoms to form a mixture of corner and edge-sharing TeMn2In2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Mn2+, one Cu1+, and one In3+ atom to form TeMn4InCu octahedra that share corners with six equivalent TeMn4InCu octahedra and edges with twelve TeMn2In2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third Te2- site, Te2- is bonded to two equivalent Mn2+, two equivalent Cu1+, and two equivalent In3+ atoms to form TeMn2In2Cu2 octahedra that share corners with six TeMn2In2Cu2 octahedra and edges with twelve TeMn4InCu octahedra. The corner-sharing octahedral tilt angles are 0°. Both Te–Cu bond lengths are 2.93 Å. Both Te–In bond lengths are 2.93 Å.