The material described by Mo3FePdN crystallizes in the cubic P2_13 space group. Mo(1) is bonded in a distorted bent 150 degrees geometry to three equivalent Fe(1) and two equivalent N(1) atoms. Fe(1) is bonded to nine equivalent Mo(1) and three equivalent Pd(1) atoms to form distorted FeMo9Pd3 cuboctahedra that share corners with six equivalent Fe(1)Mo9Pd3 cuboctahedra, edges with three equivalent N(1)Mo6 octahedra, faces with six equivalent Fe(1)Mo9Pd3 cuboctahedra, and faces with four equivalent N(1)Mo6 octahedra. Pd(1) is bonded in a 3-coordinate geometry to three equivalent Fe(1) atoms. N(1) is bonded to six equivalent Mo(1) atoms to form distorted NMo6 octahedra that share corners with six equivalent N(1)Mo6 octahedra, edges with three equivalent Fe(1)Mo9Pd3 cuboctahedra, and faces with four equivalent Fe(1)Mo9Pd3 cuboctahedra. The corner-sharing octahedral tilt angles are 25°. is represented by the CIF file [CIF]
data_FeMo3PdN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.778
_cell_length_b   6.778
_cell_length_c   6.778
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   311.456
_cell_formula_units_Z   4
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
  Fe  Fe0  1  0.183  0.817  0.317  1.0
  Fe  Fe1  1  0.317  0.183  0.817  1.0
  Fe  Fe2  1  0.817  0.317  0.183  1.0
  Fe  Fe3  1  0.683  0.683  0.683  1.0
  Mo  Mo4  1  0.804  0.958  0.370  1.0
  Mo  Mo5  1  0.696  0.042  0.870  1.0
  Mo  Mo6  1  0.196  0.458  0.130  1.0
  Mo  Mo7  1  0.304  0.542  0.630  1.0
  Mo  Mo8  1  0.958  0.370  0.804  1.0
  Mo  Mo9  1  0.042  0.870  0.696  1.0
  Mo  Mo10  1  0.458  0.130  0.196  1.0
  Mo  Mo11  1  0.542  0.630  0.304  1.0
  Mo  Mo12  1  0.370  0.804  0.958  1.0
  Mo  Mo13  1  0.870  0.696  0.042  1.0
  Mo  Mo14  1  0.130  0.196  0.458  1.0
  Mo  Mo15  1  0.630  0.304  0.542  1.0
  Pd  Pd16  1  0.562  0.438  0.938  1.0
  Pd  Pd17  1  0.438  0.938  0.562  1.0
  Pd  Pd18  1  0.938  0.562  0.438  1.0
  Pd  Pd19  1  0.062  0.062  0.062  1.0
  N  N20  1  0.874  0.126  0.626  1.0
  N  N21  1  0.626  0.874  0.126  1.0
  N  N22  1  0.126  0.626  0.874  1.0
  N  N23  1  0.374  0.374  0.374  1.0
[/CIF]
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The material described by Mo3FePdN crystallizes in the cubic P2_13 space group. Mo(1) is bonded in a distorted bent 150 degrees geometry to three equivalent Fe(1) and two equivalent N(1) atoms. Fe(1) is bonded to nine equivalent Mo(1) and three equivalent Pd(1) atoms to form distorted FeMo9Pd3 cuboctahedra that share corners with six equivalent Fe(1)Mo9Pd3 cuboctahedra, edges with three equivalent N(1)Mo6 octahedra, faces with six equivalent Fe(1)Mo9Pd3 cuboctahedra, and faces with four equivalent N(1)Mo6 octahedra. Pd(1) is bonded in a 3-coordinate geometry to three equivalent Fe(1) atoms. N(1) is bonded to six equivalent Mo(1) atoms to form distorted NMo6 octahedra that share corners with six equivalent N(1)Mo6 octahedra, edges with three equivalent Fe(1)Mo9Pd3 cuboctahedra, and faces with four equivalent Fe(1)Mo9Pd3 cuboctahedra. The corner-sharing octahedral tilt angles are 25°. is represented by the CIF file [CIF]
data_FeMo3PdN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.778
_cell_length_b   6.778
_cell_length_c   6.778
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   311.456
_cell_formula_units_Z   4
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
  Fe  Fe0  1  0.183  0.817  0.317  1.0
  Fe  Fe1  1  0.317  0.183  0.817  1.0
  Fe  Fe2  1  0.817  0.317  0.183  1.0
  Fe  Fe3  1  0.683  0.683  0.683  1.0
  Mo  Mo4  1  0.804  0.958  0.370  1.0
  Mo  Mo5  1  0.696  0.042  0.870  1.0
  Mo  Mo6  1  0.196  0.458  0.130  1.0
  Mo  Mo7  1  0.304  0.542  0.630  1.0
  Mo  Mo8  1  0.958  0.370  0.804  1.0
  Mo  Mo9  1  0.042  0.870  0.696  1.0
  Mo  Mo10  1  0.458  0.130  0.196  1.0
  Mo  Mo11  1  0.542  0.630  0.304  1.0
  Mo  Mo12  1  0.370  0.804  0.958  1.0
  Mo  Mo13  1  0.870  0.696  0.042  1.0
  Mo  Mo14  1  0.130  0.196  0.458  1.0
  Mo  Mo15  1  0.630  0.304  0.542  1.0
  Pd  Pd16  1  0.562  0.438  0.938  1.0
  Pd  Pd17  1  0.438  0.938  0.562  1.0
  Pd  Pd18  1  0.938  0.562  0.438  1.0
  Pd  Pd19  1  0.062  0.062  0.062  1.0
  N  N20  1  0.874  0.126  0.626  1.0
  N  N21  1  0.626  0.874  0.126  1.0
  N  N22  1  0.126  0.626  0.874  1.0
  N  N23  1  0.374  0.374  0.374  1.0
[/CIF]
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