Mn3Ni4Sb crystallizes in the orthorhombic Pmma space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 12-coordinate geometry to two equivalent Mn(2), four equivalent Ni(1), four equivalent Ni(2), and two equivalent Sb(1) atoms. In the second Mn site, Mn(2) is bonded in a distorted body-centered cubic geometry to two equivalent Mn(1), four equivalent Ni(1), and four equivalent Ni(2) atoms. In the third Mn site, Mn(3) is bonded in a 10-coordinate geometry to four equivalent Ni(1), four equivalent Ni(2), and two equivalent Sb(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted body-centered cubic geometry to two equivalent Mn(1), two equivalent Mn(2), two equivalent Mn(3), and two equivalent Sb(1) atoms. In the second Ni site, Ni(2) is bonded in a 8-coordinate geometry to two equivalent Mn(1), two equivalent Mn(2), two equivalent Mn(3), and two equivalent Sb(1) atoms. Sb(1) is bonded to two equivalent Mn(1), two equivalent Mn(3), four equivalent Ni(1), and four equivalent Ni(2) atoms to form a mixture of edge, face, and corner-sharing SbMn4Ni8 cuboctahedra.
Mn3Ni4Sb crystallizes in the orthorhombic Pmma space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 12-coordinate geometry to two equivalent Mn(2), four equivalent Ni(1), four equivalent Ni(2), and two equivalent Sb(1) atoms. Both Mn(1)-Mn(2) bond lengths are 2.81 Å. All Mn(1)-Ni(1) bond lengths are 2.58 Å. All Mn(1)-Ni(2) bond lengths are 2.60 Å. Both Mn(1)-Sb(1) bond lengths are 2.87 Å. In the second Mn site, Mn(2) is bonded in a distorted body-centered cubic geometry to two equivalent Mn(1), four equivalent Ni(1), and four equivalent Ni(2) atoms. All Mn(2)-Ni(1) bond lengths are 2.58 Å. There are two shorter (2.51 Å) and two longer (2.66 Å) Mn(2)-Ni(2) bond lengths. In the third Mn site, Mn(3) is bonded in a 10-coordinate geometry to four equivalent Ni(1), four equivalent Ni(2), and two equivalent Sb(1) atoms. All Mn(3)-Ni(1) bond lengths are 2.64 Å. There are two shorter (2.56 Å) and two longer (2.74 Å) Mn(3)-Ni(2) bond lengths. Both Mn(3)-Sb(1) bond lengths are 2.83 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted body-centered cubic geometry to two equivalent Mn(1), two equivalent Mn(2), two equivalent Mn(3), and two equivalent Sb(1) atoms. Both Ni(1)-Sb(1) bond lengths are 2.65 Å. In the second Ni site, Ni(2) is bonded in a 8-coordinate geometry to two equivalent Mn(1), two equivalent Mn(2), two equivalent Mn(3), and two equivalent Sb(1) atoms. Both Ni(2)-Sb(1) bond lengths are 2.66 Å. Sb(1) is bonded to two equivalent Mn(1), two equivalent Mn(3), four equivalent Ni(1), and four equivalent Ni(2) atoms to form a mixture of edge, face, and corner-sharing SbMn4Ni8 cuboctahedra.