Mo3Cr crystallizes in the trigonal R3m space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 3-coordinate geometry to three equivalent Mo(2) and three equivalent Cr(1) atoms. In the second Mo site, Mo(2) is bonded to three equivalent Mo(1), three equivalent Mo(3), and six equivalent Mo(2) atoms to form a mixture of face, corner, and edge-sharing MoMo12 cuboctahedra. In the third Mo site, Mo(3) is bonded in a 3-coordinate geometry to three equivalent Mo(2) and three equivalent Cr(1) atoms. Cr(1) is bonded in a 6-coordinate geometry to three equivalent Mo(1) and three equivalent Mo(3) atoms.
Mo3Cr crystallizes in the trigonal R3m space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 3-coordinate geometry to three equivalent Mo(2) and three equivalent Cr(1) atoms. All Mo(1)-Mo(2) bond lengths are 2.81 Å. All Mo(1)-Cr(1) bond lengths are 2.58 Å. In the second Mo site, Mo(2) is bonded to three equivalent Mo(1), three equivalent Mo(3), and six equivalent Mo(2) atoms to form a mixture of face, corner, and edge-sharing MoMo12 cuboctahedra. All Mo(2)-Mo(3) bond lengths are 2.75 Å. All Mo(2)-Mo(2) bond lengths are 2.93 Å. In the third Mo site, Mo(3) is bonded in a 3-coordinate geometry to three equivalent Mo(2) and three equivalent Cr(1) atoms. All Mo(3)-Cr(1) bond lengths are 2.53 Å. Cr(1) is bonded in a 6-coordinate geometry to three equivalent Mo(1) and three equivalent Mo(3) atoms.