The material described by Nd4Si5 crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to two equivalent Si(1), two equivalent Si(5), and four equivalent Si(4) atoms. In the second Nd site, Nd(2) is bonded in a 10-coordinate geometry to two equivalent Si(2), four equivalent Si(3), and four equivalent Si(5) atoms. In the third Nd site, Nd(3) is bonded in a 7-coordinate geometry to one Si(1), two equivalent Si(3), and four equivalent Si(2) atoms. In the fourth Nd site, Nd(4) is bonded in a 7-coordinate geometry to one Si(2), two equivalent Si(4), and four equivalent Si(1) atoms. There are five inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Nd(3), two equivalent Nd(1), four equivalent Nd(4), and two equivalent Si(4) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Nd(4), two equivalent Nd(2), four equivalent Nd(3), and two equivalent Si(3) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Nd(3), four equivalent Nd(2), one Si(5), and two equivalent Si(2) atoms. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to two equivalent Nd(4), four equivalent Nd(1), and two equivalent Si(1) atoms. In the fifth Si site, Si(5) is bonded in a 7-coordinate geometry to two equivalent Nd(1), four equivalent Nd(2), and one Si(3) atom. is represented by the CIF card [CIF]
data_Nd4Si5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.758
_cell_length_b   12.758
_cell_length_c   3.962
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   160.688
_symmetry_Int_Tables_number   1
_cell_volume   213.272
_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
  Nd  Nd0  1  0.430  0.570  0.500  1.0
  Nd  Nd1  1  0.570  0.430  0.000  1.0
  Nd  Nd2  1  0.702  0.298  0.500  1.0
  Nd  Nd3  1  0.297  0.703  0.000  1.0
  Si  Si4  1  0.831  0.169  0.500  1.0
  Si  Si5  1  0.169  0.831  0.000  1.0
  Si  Si6  1  0.112  0.888  0.500  1.0
  Si  Si7  1  0.888  0.112  0.000  1.0
  Si  Si8  1  0.020  0.980  0.500  1.0
[/CIF]
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The material described by Nd4Si5 crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to two equivalent Si(1), two equivalent Si(5), and four equivalent Si(4) atoms. In the second Nd site, Nd(2) is bonded in a 10-coordinate geometry to two equivalent Si(2), four equivalent Si(3), and four equivalent Si(5) atoms. In the third Nd site, Nd(3) is bonded in a 7-coordinate geometry to one Si(1), two equivalent Si(3), and four equivalent Si(2) atoms. In the fourth Nd site, Nd(4) is bonded in a 7-coordinate geometry to one Si(2), two equivalent Si(4), and four equivalent Si(1) atoms. There are five inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Nd(3), two equivalent Nd(1), four equivalent Nd(4), and two equivalent Si(4) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Nd(4), two equivalent Nd(2), four equivalent Nd(3), and two equivalent Si(3) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Nd(3), four equivalent Nd(2), one Si(5), and two equivalent Si(2) atoms. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to two equivalent Nd(4), four equivalent Nd(1), and two equivalent Si(1) atoms. In the fifth Si site, Si(5) is bonded in a 7-coordinate geometry to two equivalent Nd(1), four equivalent Nd(2), and one Si(3) atom. is represented by the CIF card [CIF]
data_Nd4Si5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.758
_cell_length_b   12.758
_cell_length_c   3.962
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   160.688
_symmetry_Int_Tables_number   1
_cell_volume   213.272
_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
  Nd  Nd0  1  0.430  0.570  0.500  1.0
  Nd  Nd1  1  0.570  0.430  0.000  1.0
  Nd  Nd2  1  0.702  0.298  0.500  1.0
  Nd  Nd3  1  0.297  0.703  0.000  1.0
  Si  Si4  1  0.831  0.169  0.500  1.0
  Si  Si5  1  0.169  0.831  0.000  1.0
  Si  Si6  1  0.112  0.888  0.500  1.0
  Si  Si7  1  0.888  0.112  0.000  1.0
  Si  Si8  1  0.020  0.980  0.500  1.0
[/CIF]
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