The material described by Mn2PdCuSb2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 10-coordinate geometry to one Pd(1), three equivalent Cu(1), three equivalent Sb(1), and three equivalent Sb(2) atoms. In the second Mn site, Mn(2) is bonded in a 10-coordinate geometry to three equivalent Pd(1), one Cu(1), three equivalent Sb(1), and three equivalent Sb(2) atoms. Pd(1) is bonded in a body-centered cubic geometry to one Mn(1), three equivalent Mn(2), one Sb(2), and three equivalent Sb(1) atoms. Cu(1) is bonded in a body-centered cubic geometry to one Mn(2), three equivalent Mn(1), one Sb(1), and three equivalent Sb(2) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 10-coordinate geometry to three equivalent Mn(1), three equivalent Mn(2), three equivalent Pd(1), and one Cu(1) atom. In the second Sb site, Sb(2) is bonded in a 10-coordinate geometry to three equivalent Mn(1), three equivalent Mn(2), one Pd(1), and three equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn2CuSb2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.574
_cell_length_b   7.574
_cell_length_c   7.574
_cell_angle_alpha   33.538
_cell_angle_beta   33.538
_cell_angle_gamma   33.538
_symmetry_Int_Tables_number   1
_cell_volume   118.138
_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  0.750  0.750  0.750  1.0
  Mn  Mn1  1  0.250  0.250  0.250  1.0
  Cu  Cu2  1  0.125  0.125  0.125  1.0
  Sb  Sb3  1  0.002  0.002  0.002  1.0
  Sb  Sb4  1  0.498  0.498  0.498  1.0
  Pd  Pd5  1  0.625  0.625  0.625  1.0
[/CIF]
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The material described by Mn2PdCuSb2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 10-coordinate geometry to one Pd(1), three equivalent Cu(1), three equivalent Sb(1), and three equivalent Sb(2) atoms. In the second Mn site, Mn(2) is bonded in a 10-coordinate geometry to three equivalent Pd(1), one Cu(1), three equivalent Sb(1), and three equivalent Sb(2) atoms. Pd(1) is bonded in a body-centered cubic geometry to one Mn(1), three equivalent Mn(2), one Sb(2), and three equivalent Sb(1) atoms. Cu(1) is bonded in a body-centered cubic geometry to one Mn(2), three equivalent Mn(1), one Sb(1), and three equivalent Sb(2) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 10-coordinate geometry to three equivalent Mn(1), three equivalent Mn(2), three equivalent Pd(1), and one Cu(1) atom. In the second Sb site, Sb(2) is bonded in a 10-coordinate geometry to three equivalent Mn(1), three equivalent Mn(2), one Pd(1), and three equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn2CuSb2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.574
_cell_length_b   7.574
_cell_length_c   7.574
_cell_angle_alpha   33.538
_cell_angle_beta   33.538
_cell_angle_gamma   33.538
_symmetry_Int_Tables_number   1
_cell_volume   118.138
_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  0.750  0.750  0.750  1.0
  Mn  Mn1  1  0.250  0.250  0.250  1.0
  Cu  Cu2  1  0.125  0.125  0.125  1.0
  Sb  Sb3  1  0.002  0.002  0.002  1.0
  Sb  Sb4  1  0.498  0.498  0.498  1.0
  Pd  Pd5  1  0.625  0.625  0.625  1.0
[/CIF]
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