The structure described by Ba2Ti2Fe2As4O crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a body-centered cubic geometry to four equivalent As(1) and four equivalent As(2) atoms. Ti(1) is bonded in a distorted linear geometry to four equivalent As(2) and two equivalent O(1) atoms. Fe(1) is bonded to four equivalent As(1) atoms to form a mixture of distorted edge and corner-sharing FeAs4 tetrahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Fe(1) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Ti(1) atoms. O(1) is bonded in a square co-planar geometry to four equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Ba2Ti2Fe2As4O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.723
_cell_length_b   14.723
_cell_length_c   14.723
_cell_angle_alpha   164.032
_cell_angle_beta   164.032
_cell_angle_gamma   22.656
_symmetry_Int_Tables_number   1
_cell_volume   241.481
_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  0.872  0.872  0.000  1.0
  Ba  Ba1  1  0.128  0.128  0.000  1.0
  Ti  Ti2  1  0.500  0.000  0.500  1.0
  Ti  Ti3  1  0.000  0.500  0.500  1.0
  Fe  Fe4  1  0.250  0.750  0.500  1.0
  Fe  Fe5  1  0.750  0.250  0.500  1.0
  As  As6  1  0.694  0.694  0.000  1.0
  As  As7  1  0.306  0.306  0.000  1.0
  As  As8  1  0.438  0.438  0.000  1.0
  As  As9  1  0.562  0.562  0.000  1.0
  O  O10  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by Ba2Ti2Fe2As4O crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a body-centered cubic geometry to four equivalent As(1) and four equivalent As(2) atoms. Ti(1) is bonded in a distorted linear geometry to four equivalent As(2) and two equivalent O(1) atoms. Fe(1) is bonded to four equivalent As(1) atoms to form a mixture of distorted edge and corner-sharing FeAs4 tetrahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Fe(1) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Ti(1) atoms. O(1) is bonded in a square co-planar geometry to four equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Ba2Ti2Fe2As4O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.723
_cell_length_b   14.723
_cell_length_c   14.723
_cell_angle_alpha   164.032
_cell_angle_beta   164.032
_cell_angle_gamma   22.656
_symmetry_Int_Tables_number   1
_cell_volume   241.481
_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  0.872  0.872  0.000  1.0
  Ba  Ba1  1  0.128  0.128  0.000  1.0
  Ti  Ti2  1  0.500  0.000  0.500  1.0
  Ti  Ti3  1  0.000  0.500  0.500  1.0
  Fe  Fe4  1  0.250  0.750  0.500  1.0
  Fe  Fe5  1  0.750  0.250  0.500  1.0
  As  As6  1  0.694  0.694  0.000  1.0
  As  As7  1  0.306  0.306  0.000  1.0
  As  As8  1  0.438  0.438  0.000  1.0
  As  As9  1  0.562  0.562  0.000  1.0
  O  O10  1  0.000  0.000  0.000  1.0
[/CIF]
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