Materials Data on AlTc3 by Materials Project

Abstract

Tc3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tc1- is bonded to eight equivalent Tc1- and four equivalent Al3+ atoms to form distorted TcAl4Tc8 cuboctahedra that share corners with four equivalent AlTc12 cuboctahedra, corners with fourteen equivalent TcAl4Tc8 cuboctahedra, edges with six equivalent AlTc12 cuboctahedra, edges with twelve equivalent TcAl4Tc8 cuboctahedra, faces with four equivalent AlTc12 cuboctahedra, and faces with sixteen equivalent TcAl4Tc8 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.64–2.79 Å. There are two shorter (2.71 Å) and two longer (2.74 Å) Tc–Al bond lengths. Al3+ is bonded to twelve equivalent Tc1- atoms to form AlTc12 cuboctahedra that share corners with six equivalent AlTc12 cuboctahedra, corners with twelve equivalent TcAl4Tc8 cuboctahedra, edges with eighteen equivalent TcAl4Tc8 cuboctahedra, faces with eight equivalent AlTc12 cuboctahedra, and faces with twelve equivalent TcAl4Tc8 cuboctahedra.