The material structure described by Ba2Fe4AsP3 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted body-centered cubic geometry to two equivalent As(1), two equivalent P(1), two equivalent P(2), and two equivalent P(3) atoms. In the second Ba site, Ba(2) is bonded in a distorted body-centered cubic geometry to two equivalent As(1), two equivalent P(1), two equivalent P(2), and two equivalent P(3) atoms. Fe(1) is bonded to one As(1), one P(1), one P(2), and one P(3) atom to form a mixture of corner and edge-sharing FeAsP3 tetrahedra. As(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and four equivalent Fe(1) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and four equivalent Fe(1) atoms. In the second P site, P(2) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and four equivalent Fe(1) atoms. In the third P site, P(3) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and four equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Ba2Fe4AsP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.816
_cell_length_b   6.816
_cell_length_c   5.464
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   132.791
_symmetry_Int_Tables_number   1
_cell_volume   186.273
_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
  Ba  Ba0  1  0.497  0.503  0.500  1.0
  Ba  Ba1  1  0.998  0.002  0.000  1.0
  Fe  Fe2  1  0.505  0.002  0.246  1.0
  Fe  Fe3  1  0.998  0.495  0.754  1.0
  Fe  Fe4  1  0.998  0.495  0.246  1.0
  Fe  Fe5  1  0.505  0.002  0.754  1.0
  As  As6  1  0.151  0.849  0.500  1.0
  P  P7  1  0.663  0.337  0.000  1.0
  P  P8  1  0.336  0.664  0.000  1.0
  P  P9  1  0.836  0.164  0.500  1.0
[/CIF]
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The material structure described by Ba2Fe4AsP3 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted body-centered cubic geometry to two equivalent As(1), two equivalent P(1), two equivalent P(2), and two equivalent P(3) atoms. In the second Ba site, Ba(2) is bonded in a distorted body-centered cubic geometry to two equivalent As(1), two equivalent P(1), two equivalent P(2), and two equivalent P(3) atoms. Fe(1) is bonded to one As(1), one P(1), one P(2), and one P(3) atom to form a mixture of corner and edge-sharing FeAsP3 tetrahedra. As(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and four equivalent Fe(1) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and four equivalent Fe(1) atoms. In the second P site, P(2) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and four equivalent Fe(1) atoms. In the third P site, P(3) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and four equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Ba2Fe4AsP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.816
_cell_length_b   6.816
_cell_length_c   5.464
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   132.791
_symmetry_Int_Tables_number   1
_cell_volume   186.273
_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
  Ba  Ba0  1  0.497  0.503  0.500  1.0
  Ba  Ba1  1  0.998  0.002  0.000  1.0
  Fe  Fe2  1  0.505  0.002  0.246  1.0
  Fe  Fe3  1  0.998  0.495  0.754  1.0
  Fe  Fe4  1  0.998  0.495  0.246  1.0
  Fe  Fe5  1  0.505  0.002  0.754  1.0
  As  As6  1  0.151  0.849  0.500  1.0
  P  P7  1  0.663  0.337  0.000  1.0
  P  P8  1  0.336  0.664  0.000  1.0
  P  P9  1  0.836  0.164  0.500  1.0
[/CIF]
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