The compound described by Fe2AsP is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent As(1) and four equivalent P(1) atoms to form a mixture of distorted corner, face, and edge-sharing FeAs2P4 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to four equivalent As(1) and two equivalent P(1) atoms. As(1) is bonded in a 6-coordinate geometry to two equivalent Fe(1) and four equivalent Fe(2) atoms. P(1) is bonded in a 6-coordinate geometry to two equivalent Fe(2) and four equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Fe2AsP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.158
_cell_length_b   5.301
_cell_length_c   5.912
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   98.988
_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
  Fe  Fe0  1  0.500  0.497  0.043  1.0
  Fe  Fe1  1  0.500  0.997  0.957  1.0
  Fe  Fe2  1  0.000  0.495  0.442  1.0
  Fe  Fe3  1  0.000  0.995  0.558  1.0
  As  As4  1  0.500  0.307  0.679  1.0
  As  As5  1  0.500  0.807  0.321  1.0
  P  P6  1  0.000  0.701  0.824  1.0
  P  P7  1  0.000  0.201  0.176  1.0
[/CIF]
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The compound described by Fe2AsP is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent As(1) and four equivalent P(1) atoms to form a mixture of distorted corner, face, and edge-sharing FeAs2P4 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to four equivalent As(1) and two equivalent P(1) atoms. As(1) is bonded in a 6-coordinate geometry to two equivalent Fe(1) and four equivalent Fe(2) atoms. P(1) is bonded in a 6-coordinate geometry to two equivalent Fe(2) and four equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Fe2AsP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.158
_cell_length_b   5.301
_cell_length_c   5.912
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   98.988
_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
  Fe  Fe0  1  0.500  0.497  0.043  1.0
  Fe  Fe1  1  0.500  0.997  0.957  1.0
  Fe  Fe2  1  0.000  0.495  0.442  1.0
  Fe  Fe3  1  0.000  0.995  0.558  1.0
  As  As4  1  0.500  0.307  0.679  1.0
  As  As5  1  0.500  0.807  0.321  1.0
  P  P6  1  0.000  0.701  0.824  1.0
  P  P7  1  0.000  0.201  0.176  1.0
[/CIF]
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