The compound described by Fe4As3O16 crystallizes in the cubic P-43m space group. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent As(1)O4 tetrahedra and edges with three equivalent Fe(1)O6 octahedra. As(1) is bonded to four equivalent O(1) atoms to form AsO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Fe(1) atoms. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one As(1) atom. is represented by the CIF file [CIF]
data_Fe4As3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.912
_cell_length_b   7.912
_cell_length_c   7.912
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   495.215
_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
  Fe  Fe0  1  0.864  0.864  0.136  1.0
  Fe  Fe1  1  0.864  0.136  0.864  1.0
  Fe  Fe2  1  0.136  0.864  0.864  1.0
  Fe  Fe3  1  0.136  0.136  0.136  1.0
  As  As4  1  0.000  0.000  0.500  1.0
  As  As5  1  0.000  0.500  0.000  1.0
  As  As6  1  0.500  0.000  0.000  1.0
  O  O7  1  0.621  0.872  0.128  1.0
  O  O8  1  0.872  0.872  0.379  1.0
  O  O9  1  0.872  0.621  0.128  1.0
  O  O10  1  0.621  0.128  0.872  1.0
  O  O11  1  0.872  0.128  0.621  1.0
  O  O12  1  0.872  0.379  0.872  1.0
  O  O13  1  0.379  0.872  0.872  1.0
  O  O14  1  0.128  0.872  0.621  1.0
  O  O15  1  0.128  0.621  0.872  1.0
  O  O16  1  0.379  0.128  0.128  1.0
  O  O17  1  0.128  0.128  0.379  1.0
  O  O18  1  0.128  0.379  0.128  1.0
  O  O19  1  0.116  0.116  0.884  1.0
  O  O20  1  0.116  0.884  0.116  1.0
  O  O21  1  0.884  0.116  0.116  1.0
  O  O22  1  0.884  0.884  0.884  1.0
[/CIF]
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The compound described by Fe4As3O16 crystallizes in the cubic P-43m space group. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent As(1)O4 tetrahedra and edges with three equivalent Fe(1)O6 octahedra. As(1) is bonded to four equivalent O(1) atoms to form AsO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Fe(1) atoms. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one As(1) atom. is represented by the CIF file [CIF]
data_Fe4As3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.912
_cell_length_b   7.912
_cell_length_c   7.912
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   495.215
_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
  Fe  Fe0  1  0.864  0.864  0.136  1.0
  Fe  Fe1  1  0.864  0.136  0.864  1.0
  Fe  Fe2  1  0.136  0.864  0.864  1.0
  Fe  Fe3  1  0.136  0.136  0.136  1.0
  As  As4  1  0.000  0.000  0.500  1.0
  As  As5  1  0.000  0.500  0.000  1.0
  As  As6  1  0.500  0.000  0.000  1.0
  O  O7  1  0.621  0.872  0.128  1.0
  O  O8  1  0.872  0.872  0.379  1.0
  O  O9  1  0.872  0.621  0.128  1.0
  O  O10  1  0.621  0.128  0.872  1.0
  O  O11  1  0.872  0.128  0.621  1.0
  O  O12  1  0.872  0.379  0.872  1.0
  O  O13  1  0.379  0.872  0.872  1.0
  O  O14  1  0.128  0.872  0.621  1.0
  O  O15  1  0.128  0.621  0.872  1.0
  O  O16  1  0.379  0.128  0.128  1.0
  O  O17  1  0.128  0.128  0.379  1.0
  O  O18  1  0.128  0.379  0.128  1.0
  O  O19  1  0.116  0.116  0.884  1.0
  O  O20  1  0.116  0.884  0.116  1.0
  O  O21  1  0.884  0.116  0.116  1.0
  O  O22  1  0.884  0.884  0.884  1.0
[/CIF]
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