The material structure described by Nd3Pd6Sb5 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 16-coordinate geometry to two equivalent Pd(1), two equivalent Pd(2), two equivalent Pd(4), four equivalent Pd(3), two equivalent Sb(1), and four equivalent Sb(2) atoms. In the second Nd site, Nd(2) is bonded in a 13-coordinate geometry to one Pd(2), one Pd(4), three equivalent Pd(1), three equivalent Pd(3), two equivalent Sb(1), two equivalent Sb(2), and two equivalent Sb(3) atoms. There are four inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 8-coordinate geometry to one Nd(1), three equivalent Nd(2), two equivalent Pd(2), one Sb(3), and three equivalent Sb(2) atoms. In the second Pd site, Pd(2) is bonded in a 12-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), four equivalent Pd(1), two equivalent Sb(2), and two equivalent Sb(3) atoms. In the third Pd site, Pd(3) is bonded in a 10-coordinate geometry to two equivalent Nd(1), three equivalent Nd(2), one Pd(4), one Sb(2), and three equivalent Sb(1) atoms. In the fourth Pd site, Pd(4) is bonded in a 10-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), two equivalent Pd(3), and four equivalent Sb(1) atoms. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to one Nd(1), two equivalent Nd(2), two equivalent Pd(4), and three equivalent Pd(3) atoms. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), one Pd(2), one Pd(3), and three equivalent Pd(1) atoms. In the third Sb site, Sb(3) is bonded in a 8-coordinate geometry to four equivalent Nd(2), two equivalent Pd(1), and two equivalent Pd(2) atoms. is represented by the CIF card [CIF]
data_Nd3Sb5Pd6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.449
_cell_length_b   10.200
_cell_length_c   13.465
_cell_angle_alpha   89.998
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   610.963
_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
  Nd  Nd0  1  0.000  0.243  1.000  1.0
  Nd  Nd1  1  0.500  0.757  0.500  1.0
  Nd  Nd2  1  0.000  0.247  0.326  1.0
  Nd  Nd3  1  0.500  0.753  0.174  1.0
  Nd  Nd4  1  0.000  0.247  0.674  1.0
  Nd  Nd5  1  0.500  0.753  0.826  1.0
  Sb  Sb6  1  1.000  0.521  0.128  1.0
  Sb  Sb7  1  0.500  0.479  0.372  1.0
  Sb  Sb8  1  1.000  0.521  0.872  1.0
  Sb  Sb9  1  0.500  0.479  0.628  1.0
  Sb  Sb10  1  0.000  0.863  0.336  1.0
  Sb  Sb11  1  0.500  0.137  0.164  1.0
  Sb  Sb12  1  0.000  0.863  0.664  1.0
  Sb  Sb13  1  0.500  0.137  0.836  1.0
  Sb  Sb14  1  0.000  0.835  1.000  1.0
  Sb  Sb15  1  0.500  0.165  0.500  1.0
  Pd  Pd16  1  0.000  0.992  0.161  1.0
  Pd  Pd17  1  0.500  0.008  0.339  1.0
  Pd  Pd18  1  0.000  0.992  0.839  1.0
  Pd  Pd19  1  0.500  0.008  0.661  1.0
  Pd  Pd20  1  0.500  0.986  1.000  1.0
  Pd  Pd21  1  0.000  0.014  0.500  1.0
  Pd  Pd22  1  1.000  0.607  0.319  1.0
  Pd  Pd23  1  0.500  0.393  0.181  1.0
  Pd  Pd24  1  1.000  0.607  0.681  1.0
  Pd  Pd25  1  0.500  0.393  0.819  1.0
  Pd  Pd26  1  0.500  0.523  1.000  1.0
  Pd  Pd27  1  0.000  0.477  0.500  1.0
[/CIF]
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The material structure described by Nd3Pd6Sb5 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 16-coordinate geometry to two equivalent Pd(1), two equivalent Pd(2), two equivalent Pd(4), four equivalent Pd(3), two equivalent Sb(1), and four equivalent Sb(2) atoms. In the second Nd site, Nd(2) is bonded in a 13-coordinate geometry to one Pd(2), one Pd(4), three equivalent Pd(1), three equivalent Pd(3), two equivalent Sb(1), two equivalent Sb(2), and two equivalent Sb(3) atoms. There are four inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 8-coordinate geometry to one Nd(1), three equivalent Nd(2), two equivalent Pd(2), one Sb(3), and three equivalent Sb(2) atoms. In the second Pd site, Pd(2) is bonded in a 12-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), four equivalent Pd(1), two equivalent Sb(2), and two equivalent Sb(3) atoms. In the third Pd site, Pd(3) is bonded in a 10-coordinate geometry to two equivalent Nd(1), three equivalent Nd(2), one Pd(4), one Sb(2), and three equivalent Sb(1) atoms. In the fourth Pd site, Pd(4) is bonded in a 10-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), two equivalent Pd(3), and four equivalent Sb(1) atoms. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to one Nd(1), two equivalent Nd(2), two equivalent Pd(4), and three equivalent Pd(3) atoms. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to two equivalent Nd(1), two equivalent Nd(2), one Pd(2), one Pd(3), and three equivalent Pd(1) atoms. In the third Sb site, Sb(3) is bonded in a 8-coordinate geometry to four equivalent Nd(2), two equivalent Pd(1), and two equivalent Pd(2) atoms. is represented by the CIF card [CIF]
data_Nd3Sb5Pd6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.449
_cell_length_b   10.200
_cell_length_c   13.465
_cell_angle_alpha   89.998
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   610.963
_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
  Nd  Nd0  1  0.000  0.243  1.000  1.0
  Nd  Nd1  1  0.500  0.757  0.500  1.0
  Nd  Nd2  1  0.000  0.247  0.326  1.0
  Nd  Nd3  1  0.500  0.753  0.174  1.0
  Nd  Nd4  1  0.000  0.247  0.674  1.0
  Nd  Nd5  1  0.500  0.753  0.826  1.0
  Sb  Sb6  1  1.000  0.521  0.128  1.0
  Sb  Sb7  1  0.500  0.479  0.372  1.0
  Sb  Sb8  1  1.000  0.521  0.872  1.0
  Sb  Sb9  1  0.500  0.479  0.628  1.0
  Sb  Sb10  1  0.000  0.863  0.336  1.0
  Sb  Sb11  1  0.500  0.137  0.164  1.0
  Sb  Sb12  1  0.000  0.863  0.664  1.0
  Sb  Sb13  1  0.500  0.137  0.836  1.0
  Sb  Sb14  1  0.000  0.835  1.000  1.0
  Sb  Sb15  1  0.500  0.165  0.500  1.0
  Pd  Pd16  1  0.000  0.992  0.161  1.0
  Pd  Pd17  1  0.500  0.008  0.339  1.0
  Pd  Pd18  1  0.000  0.992  0.839  1.0
  Pd  Pd19  1  0.500  0.008  0.661  1.0
  Pd  Pd20  1  0.500  0.986  1.000  1.0
  Pd  Pd21  1  0.000  0.014  0.500  1.0
  Pd  Pd22  1  1.000  0.607  0.319  1.0
  Pd  Pd23  1  0.500  0.393  0.181  1.0
  Pd  Pd24  1  1.000  0.607  0.681  1.0
  Pd  Pd25  1  0.500  0.393  0.819  1.0
  Pd  Pd26  1  0.500  0.523  1.000  1.0
  Pd  Pd27  1  0.000  0.477  0.500  1.0
[/CIF]
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