The material structure described by NbMn2 is Hexagonal Laves structured and crystallizes in the hexagonal P-6m2 space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), three equivalent Mn(1), three equivalent Mn(3), and six equivalent Mn(2) atoms. In the second Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), three equivalent Mn(2), three equivalent Mn(3), and six equivalent Mn(1) atoms. In the third Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), three equivalent Mn(2), three equivalent Mn(3), and six equivalent Mn(1) atoms. In the fourth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), three equivalent Mn(1), three equivalent Mn(3), and six equivalent Mn(2) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two Nb(1,1); four Nb(2,2); two equivalent Mn(3); and four equivalent Mn(1) atoms to form a mixture of face, corner, and edge-sharing MnMn6Nb6 cuboctahedra. In the second Mn site, Mn(2) is bonded to two Nb(2,2); four Nb(1,1); two equivalent Mn(3); and four equivalent Mn(2) atoms to form a mixture of face, corner, and edge-sharing MnMn6Nb6 cuboctahedra. In the third Mn site, Mn(3) is bonded to three equivalent Nb(1), three equivalent Nb(2), three equivalent Mn(1), and three equivalent Mn(2) atoms to form a mixture of face, corner, and edge-sharing MnMn6Nb6 cuboctahedra. is represented by the CIF file [CIF]
data_Mn2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.088
_cell_length_b   5.088
_cell_length_c   7.937
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   177.972
_cell_formula_units_Z   4
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  0.170  0.340  0.750  1.0
  Mn  Mn1  1  0.830  0.170  0.250  1.0
  Mn  Mn2  1  0.339  0.170  0.250  1.0
  Mn  Mn3  1  0.660  0.830  0.750  1.0
  Mn  Mn4  1  0.000  1.000  0.000  1.0
  Mn  Mn5  1  1.000  1.000  0.500  1.0
  Mn  Mn6  1  0.830  0.661  0.250  1.0
  Mn  Mn7  1  0.170  0.830  0.750  1.0
  Nb  Nb8  1  0.333  0.667  0.437  1.0
  Nb  Nb9  1  0.667  0.333  0.943  1.0
  Nb  Nb10  1  0.667  0.333  0.557  1.0
  Nb  Nb11  1  0.333  0.667  0.063  1.0
[/CIF]
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The material structure described by NbMn2 is Hexagonal Laves structured and crystallizes in the hexagonal P-6m2 space group. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), three equivalent Mn(1), three equivalent Mn(3), and six equivalent Mn(2) atoms. In the second Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), three equivalent Mn(2), three equivalent Mn(3), and six equivalent Mn(1) atoms. In the third Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2), three equivalent Nb(1), three equivalent Mn(2), three equivalent Mn(3), and six equivalent Mn(1) atoms. In the fourth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), three equivalent Mn(1), three equivalent Mn(3), and six equivalent Mn(2) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two Nb(1,1); four Nb(2,2); two equivalent Mn(3); and four equivalent Mn(1) atoms to form a mixture of face, corner, and edge-sharing MnMn6Nb6 cuboctahedra. In the second Mn site, Mn(2) is bonded to two Nb(2,2); four Nb(1,1); two equivalent Mn(3); and four equivalent Mn(2) atoms to form a mixture of face, corner, and edge-sharing MnMn6Nb6 cuboctahedra. In the third Mn site, Mn(3) is bonded to three equivalent Nb(1), three equivalent Nb(2), three equivalent Mn(1), and three equivalent Mn(2) atoms to form a mixture of face, corner, and edge-sharing MnMn6Nb6 cuboctahedra. is represented by the CIF file [CIF]
data_Mn2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.088
_cell_length_b   5.088
_cell_length_c   7.937
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   177.972
_cell_formula_units_Z   4
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  0.170  0.340  0.750  1.0
  Mn  Mn1  1  0.830  0.170  0.250  1.0
  Mn  Mn2  1  0.339  0.170  0.250  1.0
  Mn  Mn3  1  0.660  0.830  0.750  1.0
  Mn  Mn4  1  0.000  1.000  0.000  1.0
  Mn  Mn5  1  1.000  1.000  0.500  1.0
  Mn  Mn6  1  0.830  0.661  0.250  1.0
  Mn  Mn7  1  0.170  0.830  0.750  1.0
  Nb  Nb8  1  0.333  0.667  0.437  1.0
  Nb  Nb9  1  0.667  0.333  0.943  1.0
  Nb  Nb10  1  0.667  0.333  0.557  1.0
  Nb  Nb11  1  0.333  0.667  0.063  1.0
[/CIF]
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