The material described by Nd2MnFe3Si4 crystallizes in the tetragonal P-4m2 space group. Nd(1) is bonded in a 16-coordinate geometry to two equivalent Mn(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), four equivalent Si(1), and four equivalent Si(2) atoms. Mn(1) is bonded to four equivalent Nd(1), four equivalent Fe(2), and four equivalent Si(1) atoms to form distorted MnNd4Fe4Si4 tetrahedra that share corners with four equivalent Mn(1)Nd4Fe4Si4 tetrahedra, faces with four equivalent Fe(2)Nd4Mn4Si4 cuboctahedra, and faces with four equivalent Mn(1)Nd4Fe4Si4 tetrahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to four equivalent Nd(1) and four equivalent Si(2) atoms. In the second Fe site, Fe(2) is bonded to four equivalent Nd(1), four equivalent Mn(1), and four equivalent Si(1) atoms to form distorted FeNd4Mn4Si4 cuboctahedra that share corners with four equivalent Fe(2)Nd4Mn4Si4 cuboctahedra, faces with four equivalent Fe(2)Nd4Mn4Si4 cuboctahedra, and faces with four equivalent Mn(1)Nd4Fe4Si4 tetrahedra. In the third Fe site, Fe(3) is bonded in a 4-coordinate geometry to four equivalent Nd(1) and four equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to four equivalent Nd(1), two equivalent Mn(1), two equivalent Fe(2), and one Si(2) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to four equivalent Nd(1), two equivalent Fe(1), two equivalent Fe(3), and one Si(1) atom. is represented by the CIF card [CIF]
data_Nd2MnFe3Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.996
_cell_length_b   3.996
_cell_length_c   10.005
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   159.762
_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  0.000  0.000  0.994  1.0
  Nd  Nd1  1  0.500  0.500  0.506  1.0
  Mn  Mn2  1  0.000  0.500  0.250  1.0
  Fe  Fe3  1  0.500  0.000  0.750  1.0
  Fe  Fe4  1  0.500  0.000  0.250  1.0
  Fe  Fe5  1  0.000  0.500  0.750  1.0
  Si  Si6  1  0.500  0.500  0.125  1.0
  Si  Si7  1  0.000  0.000  0.640  1.0
  Si  Si8  1  0.000  0.000  0.375  1.0
  Si  Si9  1  0.500  0.500  0.860  1.0
[/CIF]
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The material described by Nd2MnFe3Si4 crystallizes in the tetragonal P-4m2 space group. Nd(1) is bonded in a 16-coordinate geometry to two equivalent Mn(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), four equivalent Si(1), and four equivalent Si(2) atoms. Mn(1) is bonded to four equivalent Nd(1), four equivalent Fe(2), and four equivalent Si(1) atoms to form distorted MnNd4Fe4Si4 tetrahedra that share corners with four equivalent Mn(1)Nd4Fe4Si4 tetrahedra, faces with four equivalent Fe(2)Nd4Mn4Si4 cuboctahedra, and faces with four equivalent Mn(1)Nd4Fe4Si4 tetrahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to four equivalent Nd(1) and four equivalent Si(2) atoms. In the second Fe site, Fe(2) is bonded to four equivalent Nd(1), four equivalent Mn(1), and four equivalent Si(1) atoms to form distorted FeNd4Mn4Si4 cuboctahedra that share corners with four equivalent Fe(2)Nd4Mn4Si4 cuboctahedra, faces with four equivalent Fe(2)Nd4Mn4Si4 cuboctahedra, and faces with four equivalent Mn(1)Nd4Fe4Si4 tetrahedra. In the third Fe site, Fe(3) is bonded in a 4-coordinate geometry to four equivalent Nd(1) and four equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to four equivalent Nd(1), two equivalent Mn(1), two equivalent Fe(2), and one Si(2) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to four equivalent Nd(1), two equivalent Fe(1), two equivalent Fe(3), and one Si(1) atom. is represented by the CIF card [CIF]
data_Nd2MnFe3Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.996
_cell_length_b   3.996
_cell_length_c   10.005
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   159.762
_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  0.000  0.000  0.994  1.0
  Nd  Nd1  1  0.500  0.500  0.506  1.0
  Mn  Mn2  1  0.000  0.500  0.250  1.0
  Fe  Fe3  1  0.500  0.000  0.750  1.0
  Fe  Fe4  1  0.500  0.000  0.250  1.0
  Fe  Fe5  1  0.000  0.500  0.750  1.0
  Si  Si6  1  0.500  0.500  0.125  1.0
  Si  Si7  1  0.000  0.000  0.640  1.0
  Si  Si8  1  0.000  0.000  0.375  1.0
  Si  Si9  1  0.500  0.500  0.860  1.0
[/CIF]
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