The compound described by Mn7CoSb4 crystallizes in the tetragonal P-4m2 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent Mn(3,5); one Sb(1); and four equivalent Sb(2) atoms to form distorted MnMn4Sb5 square pyramids that share corners with two equivalent Mn(4)Mn4Co4Sb4 cuboctahedra; corners with two equivalent Co(1)Mn8Sb4 cuboctahedra; corners with four equivalent Mn(1)Mn4Sb5 square pyramids; edges with eight equivalent Mn(3,5)Mn8Sb4 cuboctahedra; edges with four equivalent Mn(1)Mn4Sb5 square pyramids; faces with four equivalent Mn(3,5)Mn8Sb4 cuboctahedra; and faces with four equivalent Mn(1)Mn4Sb5 square pyramids. In the second Mn site, Mn(2) is bonded in a 9-coordinate geometry to two equivalent Mn(4), two equivalent Co(1), one Sb(2), and four equivalent Sb(1) atoms. In the third Mn site, Mn(3,5) is bonded to four equivalent Mn(1); four equivalent Mn(3,5); and four equivalent Sb(2) atoms to form distorted MnMn8Sb4 cuboctahedra that share corners with four equivalent Mn(3,5)Mn8Sb4 cuboctahedra; edges with eight equivalent Mn(1)Mn4Sb5 square pyramids; faces with eight equivalent Mn(3,5)Mn8Sb4 cuboctahedra; and faces with four equivalent Mn(1)Mn4Sb5 square pyramids. In the fourth Mn site, Mn(4) is bonded to four equivalent Mn(2), four equivalent Co(1), and four equivalent Sb(1) atoms to form MnMn4Co4Sb4 cuboctahedra that share corners with four equivalent Mn(4)Mn4Co4Sb4 cuboctahedra, corners with four equivalent Mn(1)Mn4Sb5 square pyramids, faces with four equivalent Mn(4)Mn4Co4Sb4 cuboctahedra, and faces with four equivalent Co(1)Mn8Sb4 cuboctahedra. Co(1) is bonded to four equivalent Mn(2), four equivalent Mn(4), and four equivalent Sb(1) atoms to form CoMn8Sb4 cuboctahedra that share corners with four equivalent Co(1)Mn8Sb4 cuboctahedra, corners with four equivalent Mn(1)Mn4Sb5 square pyramids, faces with four equivalent Mn(4)Mn4Co4Sb4 cuboctahedra, and faces with four equivalent Co(1)Mn8Sb4 cuboctahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 9-coordinate geometry to one Mn(1), two equivalent Mn(4), four equivalent Mn(2), and two equivalent Co(1) atoms. In the second Sb site, Sb(2) is bonded in a distorted q6 geometry to one Mn(2); four equivalent Mn(1); and four equivalent Mn(3,5) atoms. is represented by the CIF card [CIF]
data_Mn7CoSb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.950
_cell_length_b   3.950
_cell_length_c   12.839
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   200.345
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mn  Mn0  1  0.500  0.000  0.357  1.0
  Mn  Mn1  1  0.500  0.000  0.864  1.0
  Mn  Mn2  1  0.000  0.500  0.136  1.0
  Mn  Mn3  1  0.000  0.500  0.643  1.0
  Mn  Mn4  1  0.500  0.500  0.500  1.0
  Mn  Mn5  1  0.000  0.000  0.000  1.0
  Mn  Mn6  1  0.000  0.000  0.500  1.0
  Co  Co7  1  0.500  0.500  0.000  1.0
  Sb  Sb8  1  0.500  0.000  0.144  1.0
  Sb  Sb9  1  0.500  0.000  0.644  1.0
  Sb  Sb10  1  0.000  0.500  0.356  1.0
  Sb  Sb11  1  0.000  0.500  0.856  1.0
[/CIF]
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The compound described by Mn7CoSb4 crystallizes in the tetragonal P-4m2 space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent Mn(3,5); one Sb(1); and four equivalent Sb(2) atoms to form distorted MnMn4Sb5 square pyramids that share corners with two equivalent Mn(4)Mn4Co4Sb4 cuboctahedra; corners with two equivalent Co(1)Mn8Sb4 cuboctahedra; corners with four equivalent Mn(1)Mn4Sb5 square pyramids; edges with eight equivalent Mn(3,5)Mn8Sb4 cuboctahedra; edges with four equivalent Mn(1)Mn4Sb5 square pyramids; faces with four equivalent Mn(3,5)Mn8Sb4 cuboctahedra; and faces with four equivalent Mn(1)Mn4Sb5 square pyramids. In the second Mn site, Mn(2) is bonded in a 9-coordinate geometry to two equivalent Mn(4), two equivalent Co(1), one Sb(2), and four equivalent Sb(1) atoms. In the third Mn site, Mn(3,5) is bonded to four equivalent Mn(1); four equivalent Mn(3,5); and four equivalent Sb(2) atoms to form distorted MnMn8Sb4 cuboctahedra that share corners with four equivalent Mn(3,5)Mn8Sb4 cuboctahedra; edges with eight equivalent Mn(1)Mn4Sb5 square pyramids; faces with eight equivalent Mn(3,5)Mn8Sb4 cuboctahedra; and faces with four equivalent Mn(1)Mn4Sb5 square pyramids. In the fourth Mn site, Mn(4) is bonded to four equivalent Mn(2), four equivalent Co(1), and four equivalent Sb(1) atoms to form MnMn4Co4Sb4 cuboctahedra that share corners with four equivalent Mn(4)Mn4Co4Sb4 cuboctahedra, corners with four equivalent Mn(1)Mn4Sb5 square pyramids, faces with four equivalent Mn(4)Mn4Co4Sb4 cuboctahedra, and faces with four equivalent Co(1)Mn8Sb4 cuboctahedra. Co(1) is bonded to four equivalent Mn(2), four equivalent Mn(4), and four equivalent Sb(1) atoms to form CoMn8Sb4 cuboctahedra that share corners with four equivalent Co(1)Mn8Sb4 cuboctahedra, corners with four equivalent Mn(1)Mn4Sb5 square pyramids, faces with four equivalent Mn(4)Mn4Co4Sb4 cuboctahedra, and faces with four equivalent Co(1)Mn8Sb4 cuboctahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 9-coordinate geometry to one Mn(1), two equivalent Mn(4), four equivalent Mn(2), and two equivalent Co(1) atoms. In the second Sb site, Sb(2) is bonded in a distorted q6 geometry to one Mn(2); four equivalent Mn(1); and four equivalent Mn(3,5) atoms. is represented by the CIF card [CIF]
data_Mn7CoSb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.950
_cell_length_b   3.950
_cell_length_c   12.839
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   200.345
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mn  Mn0  1  0.500  0.000  0.357  1.0
  Mn  Mn1  1  0.500  0.000  0.864  1.0
  Mn  Mn2  1  0.000  0.500  0.136  1.0
  Mn  Mn3  1  0.000  0.500  0.643  1.0
  Mn  Mn4  1  0.500  0.500  0.500  1.0
  Mn  Mn5  1  0.000  0.000  0.000  1.0
  Mn  Mn6  1  0.000  0.000  0.500  1.0
  Co  Co7  1  0.500  0.500  0.000  1.0
  Sb  Sb8  1  0.500  0.000  0.144  1.0
  Sb  Sb9  1  0.500  0.000  0.644  1.0
  Sb  Sb10  1  0.000  0.500  0.356  1.0
  Sb  Sb11  1  0.000  0.500  0.856  1.0
[/CIF]
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