The material structure described by Mn2Sn crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 14-coordinate geometry to two equivalent Mn(1), six equivalent Mn(2), and six equivalent Sn(1) atoms. In the second Mn site, Mn(2) is bonded to six equivalent Mn(1) and five equivalent Sn(1) atoms to form a mixture of corner and face-sharing MnMn6Sn5 trigonal bipyramids. Sn(1) is bonded in a 11-coordinate geometry to five equivalent Mn(2) and six equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.508
_cell_length_b   4.508
_cell_length_c   5.495
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   96.699
_cell_formula_units_Z   2
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  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.333  0.667  0.750  1.0
  Mn  Mn3  1  0.667  0.333  0.250  1.0
  Sn  Sn4  1  0.333  0.667  0.250  1.0
  Sn  Sn5  1  0.667  0.333  0.750  1.0
[/CIF]
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The material structure described by Mn2Sn crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 14-coordinate geometry to two equivalent Mn(1), six equivalent Mn(2), and six equivalent Sn(1) atoms. In the second Mn site, Mn(2) is bonded to six equivalent Mn(1) and five equivalent Sn(1) atoms to form a mixture of corner and face-sharing MnMn6Sn5 trigonal bipyramids. Sn(1) is bonded in a 11-coordinate geometry to five equivalent Mn(2) and six equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.508
_cell_length_b   4.508
_cell_length_c   5.495
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   96.699
_cell_formula_units_Z   2
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  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.333  0.667  0.750  1.0
  Mn  Mn3  1  0.667  0.333  0.250  1.0
  Sn  Sn4  1  0.333  0.667  0.250  1.0
  Sn  Sn5  1  0.667  0.333  0.750  1.0
[/CIF]
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