Materials Data on Tc3Mo by Materials Project

MoTc3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mo5+ is bonded in a 6-coordinate geometry to six equivalent Tc+1.67- atoms. All Mo–Tc bond lengths are 2.81 Å. There are two inequivalent Tc+1.67- sites. In the first Tc+1.67- site, Tc+1.67- is bonded to twelve Tc+1.67- atoms to form a mixture of corner, edge, and face-sharing TcTc12 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.77 Å) Tc–Tc bond lengths. In the second Tc+1.67- site, Tc+1.67- is bonded to three equivalent Mo5+ and nine Tc+1.67- atoms to form TcTc9Mo3 cuboctahedra that share corners with eighteen equivalent TcTc9Mo3 cuboctahedra, edges with twelve TcTc12 cuboctahedra, and faces with fourteen TcTc12 cuboctahedra. All Tc–Tc bond lengths are 2.77 Å.