The crystal structure described by FeAsO6 crystallizes in the trigonal P-3c1 space group. There are two inequivalent Fe sites. In the first Fe site, 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. In the second Fe site, Fe(2) is bonded to six equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent As(1)O4 tetrahedra. As(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form AsO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-53°. There are three inequivalent O sites. In the first O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(2) and one As(1) atom. In the second O site, O(1) is bonded in a single-bond geometry to one Fe(1) atom. In the third O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(1) and one As(1) atom. is represented by the CIF card [CIF]
data_FeAsO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.750
_cell_length_b   8.748
_cell_length_c   10.101
_cell_angle_alpha   90.000
_cell_angle_beta   90.014
_cell_angle_gamma   119.994
_symmetry_Int_Tables_number   1
_cell_volume   669.619
_cell_formula_units_Z   6
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  0.334  0.667  0.808  1.0
  Fe  Fe1  1  0.334  0.667  0.308  1.0
  Fe  Fe2  1  0.666  0.333  0.192  1.0
  Fe  Fe3  1  0.666  0.333  0.692  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  As  As6  1  0.727  0.727  0.750  1.0
  As  As7  1  0.273  0.000  0.750  1.0
  As  As8  1  0.000  0.273  0.750  1.0
  As  As9  1  0.727  1.000  0.250  1.0
  As  As10  1  0.000  0.727  0.250  1.0
  As  As11  1  0.273  0.273  0.250  1.0
  O  O12  1  0.642  0.178  0.570  1.0
  O  O13  1  0.822  0.464  0.569  1.0
  O  O14  1  0.536  0.358  0.570  1.0
  O  O15  1  0.642  0.464  0.070  1.0
  O  O16  1  0.536  0.178  0.070  1.0
  O  O17  1  0.822  0.358  0.069  1.0
  O  O18  1  0.358  0.822  0.430  1.0
  O  O19  1  0.178  0.536  0.431  1.0
  O  O20  1  0.464  0.642  0.430  1.0
  O  O21  1  0.358  0.536  0.930  1.0
  O  O22  1  0.464  0.822  0.930  1.0
  O  O23  1  0.178  0.642  0.931  1.0
  O  O24  1  0.706  0.529  0.801  1.0
  O  O25  1  0.470  0.177  0.801  1.0
  O  O26  1  0.823  0.294  0.801  1.0
  O  O27  1  0.706  0.177  0.301  1.0
  O  O28  1  0.823  0.529  0.301  1.0
  O  O29  1  0.470  0.294  0.301  1.0
  O  O30  1  0.294  0.471  0.199  1.0
  O  O31  1  0.530  0.823  0.199  1.0
  O  O32  1  0.177  0.706  0.199  1.0
  O  O33  1  0.294  0.823  0.699  1.0
  O  O34  1  0.177  0.471  0.699  1.0
  O  O35  1  0.530  0.706  0.699  1.0
  O  O36  1  0.870  0.793  0.616  1.0
  O  O37  1  0.208  0.078  0.616  1.0
  O  O38  1  0.923  0.130  0.617  1.0
  O  O39  1  0.870  0.078  0.116  1.0
  O  O40  1  0.923  0.792  0.117  1.0
  O  O41  1  0.208  0.130  0.116  1.0
  O  O42  1  0.130  0.207  0.384  1.0
  O  O43  1  0.792  0.922  0.384  1.0
  O  O44  1  0.077  0.870  0.383  1.0
  O  O45  1  0.130  0.922  0.884  1.0
  O  O46  1  0.077  0.208  0.883  1.0
  O  O47  1  0.792  0.870  0.884  1.0
[/CIF]
.
The crystal structure described by FeAsO6 crystallizes in the trigonal P-3c1 space group. There are two inequivalent Fe sites. In the first Fe site, 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. In the second Fe site, Fe(2) is bonded to six equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent As(1)O4 tetrahedra. As(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form AsO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-53°. There are three inequivalent O sites. In the first O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(2) and one As(1) atom. In the second O site, O(1) is bonded in a single-bond geometry to one Fe(1) atom. In the third O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(1) and one As(1) atom. is represented by the CIF card [CIF]
data_FeAsO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.750
_cell_length_b   8.748
_cell_length_c   10.101
_cell_angle_alpha   90.000
_cell_angle_beta   90.014
_cell_angle_gamma   119.994
_symmetry_Int_Tables_number   1
_cell_volume   669.619
_cell_formula_units_Z   6
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  0.334  0.667  0.808  1.0
  Fe  Fe1  1  0.334  0.667  0.308  1.0
  Fe  Fe2  1  0.666  0.333  0.192  1.0
  Fe  Fe3  1  0.666  0.333  0.692  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  As  As6  1  0.727  0.727  0.750  1.0
  As  As7  1  0.273  0.000  0.750  1.0
  As  As8  1  0.000  0.273  0.750  1.0
  As  As9  1  0.727  1.000  0.250  1.0
  As  As10  1  0.000  0.727  0.250  1.0
  As  As11  1  0.273  0.273  0.250  1.0
  O  O12  1  0.642  0.178  0.570  1.0
  O  O13  1  0.822  0.464  0.569  1.0
  O  O14  1  0.536  0.358  0.570  1.0
  O  O15  1  0.642  0.464  0.070  1.0
  O  O16  1  0.536  0.178  0.070  1.0
  O  O17  1  0.822  0.358  0.069  1.0
  O  O18  1  0.358  0.822  0.430  1.0
  O  O19  1  0.178  0.536  0.431  1.0
  O  O20  1  0.464  0.642  0.430  1.0
  O  O21  1  0.358  0.536  0.930  1.0
  O  O22  1  0.464  0.822  0.930  1.0
  O  O23  1  0.178  0.642  0.931  1.0
  O  O24  1  0.706  0.529  0.801  1.0
  O  O25  1  0.470  0.177  0.801  1.0
  O  O26  1  0.823  0.294  0.801  1.0
  O  O27  1  0.706  0.177  0.301  1.0
  O  O28  1  0.823  0.529  0.301  1.0
  O  O29  1  0.470  0.294  0.301  1.0
  O  O30  1  0.294  0.471  0.199  1.0
  O  O31  1  0.530  0.823  0.199  1.0
  O  O32  1  0.177  0.706  0.199  1.0
  O  O33  1  0.294  0.823  0.699  1.0
  O  O34  1  0.177  0.471  0.699  1.0
  O  O35  1  0.530  0.706  0.699  1.0
  O  O36  1  0.870  0.793  0.616  1.0
  O  O37  1  0.208  0.078  0.616  1.0
  O  O38  1  0.923  0.130  0.617  1.0
  O  O39  1  0.870  0.078  0.116  1.0
  O  O40  1  0.923  0.792  0.117  1.0
  O  O41  1  0.208  0.130  0.116  1.0
  O  O42  1  0.130  0.207  0.384  1.0
  O  O43  1  0.792  0.922  0.384  1.0
  O  O44  1  0.077  0.870  0.383  1.0
  O  O45  1  0.130  0.922  0.884  1.0
  O  O46  1  0.077  0.208  0.883  1.0
  O  O47  1  0.792  0.870  0.884  1.0
[/CIF]
.