Materials Data on Mn3CdTe4 by Materials Project

Mn3CdTe4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with six equivalent MnTe6 octahedra, edges with four equivalent CdTe6 octahedra, and edges with eight MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mn–Te bond distances ranging from 2.95–2.99 Å. In the second Mn2+ site, Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with two equivalent CdTe6 octahedra, corners with four equivalent MnTe6 octahedra, and edges with twelve MnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.86 Å) and four longer (2.95 Å) Mn–Te bond lengths. Cd2+ is bonded to six Te2- atoms to form CdTe6 octahedra that share corners with two equivalent MnTe6 octahedra, corners with four equivalent CdTe6 octahedra, edges with four equivalent CdTe6 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 (3.10 Å) Cd–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Mn2+ and one Cd2+ atom to form a mixture of edge and corner-sharing TeMn5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second Te2- site, Te2- is bonded to six Mn2+ atoms to form TeMn6 octahedra that share corners with six TeMn6 octahedra and edges with twelve TeMn5Cd octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Te2- site, Te2- is bonded to two equivalent Mn2+ and four equivalent Cd2+ atoms to form TeMn2Cd4 octahedra that share corners with six TeMn6 octahedra and edges with twelve TeMn5Cd octahedra. The corner-sharing octahedral tilt angles are 0°.