Materials Data on Al2Mo3C by Materials Project

Abstract

Mo3Al2C crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Mo is bonded in a distorted bent 150 degrees geometry to six equivalent Al and two equivalent C atoms. There are four shorter (2.84 Å) and two longer (2.93 Å) Mo–Al bond lengths. Both Mo–C bond lengths are 2.16 Å. Al is bonded to nine equivalent Mo and three equivalent Al atoms to form AlAl3Mo9 cuboctahedra that share corners with fifteen equivalent AlAl3Mo9 cuboctahedra, edges with three equivalent CMo6 octahedra, faces with ten equivalent AlAl3Mo9 cuboctahedra, and faces with four equivalent CMo6 octahedra. All Al–Al bond lengths are 2.56 Å. C is bonded to six equivalent Mo atoms to form distorted CMo6 octahedra that share corners with six equivalent CMo6 octahedra, edges with six equivalent AlAl3Mo9 cuboctahedra, and faces with eight equivalent AlAl3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 25°.