Materials Data on Al3SiMo12 by Materials Project
Mo12Al3Si crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to two Mo, two equivalent Al, and two equivalent Si atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Mo–Mo bond lengths. Both Mo–Al bond lengths are 2.78 Å. Both Mo–Si bond lengths are 2.77 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to two Mo and four Al atoms. The Mo–Mo bond length is 2.48 Å. All Mo–Al bond lengths are 2.78 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to two equivalent Mo and four Al atoms. There are one shorter (2.48 Å) and one longer (2.49 Å) Mo–Mo bond lengths. All Mo–Al bond lengths are 2.78 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to two equivalent Mo, two equivalent Al, and two equivalent Si atoms. There are one shorter (2.46 Å) and one longer (2.50 Å) Mo–Mo bond lengths. Both Mo–Al bond lengths are 2.78 Å. Both Mo–Si bond lengths are 2.77 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to two equivalent Mo, three Al, and one Si atom. There are one shorter (2.48 Å) and one longer (2.49 Å) Mo–Mo bond lengths. All Mo–Al bond lengths are 2.78 Å. The Mo–Si bond length is 2.76 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Mo atoms to form AlMo12 cuboctahedra that share edges with six equivalent AlMo12 cuboctahedra, faces with four equivalent AlMo12 cuboctahedra, and faces with four equivalent SiMo12 cuboctahedra. In the second Al site, Al is bonded to twelve Mo atoms to form AlMo12 cuboctahedra that share edges with two equivalent SiMo12 cuboctahedra, edges with four equivalent AlMo12 cuboctahedra, and faces with eight equivalent AlMo12 cuboctahedra. Si is bonded to twelve Mo atoms to form SiMo12 cuboctahedra that share edges with two equivalent AlMo12 cuboctahedra, edges with four equivalent SiMo12 cuboctahedra, and faces with eight equivalent AlMo12 cuboctahedra.