Mn5Sb4 crystallizes in the hexagonal P-6m2 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 11-coordinate geometry to one Mn(1), one Mn(2), three equivalent Mn(3), three equivalent Sb(1), and three equivalent Sb(2) atoms. In the second Mn site, Mn(2) is bonded in a 8-coordinate geometry to one Mn(1), one Mn(2), three equivalent Sb(1), and three equivalent Sb(3) atoms. In the third Mn site, Mn(3) is bonded to six equivalent Mn(1), two equivalent Sb(1), and three equivalent Sb(2) atoms to form distorted face-sharing MnMn6Sb5 trigonal bipyramids. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 7-coordinate geometry to one Mn(3), three equivalent Mn(1), and three equivalent Mn(2) atoms. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to three equivalent Mn(3) and six equivalent Mn(1) atoms. In the third Sb site, Sb(3) is bonded in a 6-coordinate geometry to six equivalent Mn(2) atoms.
Mn5Sb4 crystallizes in the hexagonal P-6m2 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 11-coordinate geometry to one Mn(1), one Mn(2), three equivalent Mn(3), three equivalent Sb(1), and three equivalent Sb(2) atoms. The Mn(1)-Mn(1) bond length is 2.74 Å. The Mn(1)-Mn(2) bond length is 2.75 Å. All Mn(1)-Mn(3) bond lengths are 2.82 Å. All Mn(1)-Sb(1) bond lengths are 2.83 Å. All Mn(1)-Sb(2) bond lengths are 2.82 Å. In the second Mn site, Mn(2) is bonded in a 8-coordinate geometry to one Mn(1), one Mn(2), three equivalent Sb(1), and three equivalent Sb(3) atoms. The Mn(2)-Mn(2) bond length is 2.71 Å. All Mn(2)-Sb(1) bond lengths are 2.82 Å. All Mn(2)-Sb(3) bond lengths are 2.82 Å. In the third Mn site, Mn(3) is bonded to six equivalent Mn(1), two equivalent Sb(1), and three equivalent Sb(2) atoms to form distorted face-sharing MnMn6Sb5 trigonal bipyramids. Both Mn(3)-Sb(1) bond lengths are 2.76 Å. All Mn(3)-Sb(2) bond lengths are 2.47 Å. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 7-coordinate geometry to one Mn(3), three equivalent Mn(1), and three equivalent Mn(2) atoms. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to three equivalent Mn(3) and six equivalent Mn(1) atoms. In the third Sb site, Sb(3) is bonded in a 6-coordinate geometry to six equivalent Mn(2) atoms.