Mo5Si3 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(2) is bonded in a 6-coordinate geometry to two equivalent Mo(2) and four equivalent Si(1) atoms. In the second Mo site, Mo(1) is bonded in a 6-coordinate geometry to two equivalent Si(2) and four equivalent Si(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 10-coordinate geometry to two equivalent Mo(2) and eight equivalent Mo(1) atoms. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to eight equivalent Mo(1) and two equivalent Si(2) atoms.
Mo5Si3 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(2) is bonded in a 6-coordinate geometry to two equivalent Mo(2) and four equivalent Si(1) atoms. Both Mo(2)-Mo(2) bond lengths are 2.45 Å. All Mo(2)-Si(1) bond lengths are 2.59 Å. In the second Mo site, Mo(1) is bonded in a 6-coordinate geometry to two equivalent Si(2) and four equivalent Si(1) atoms. Both Mo(1)-Si(2) bond lengths are 2.59 Å. There are a spread of Mo(1)-Si(1) bond distances ranging from 2.53-2.80 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 10-coordinate geometry to two equivalent Mo(2) and eight equivalent Mo(1) atoms. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to eight equivalent Mo(1) and two equivalent Si(2) atoms. Both Si(2)-Si(2) bond lengths are 2.45 Å.