The material structure described by BaLa2Fe2O5F4 crystallizes in the orthorhombic Imm2 space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O5F octahedra. La(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), four equivalent F(1), and four equivalent F(2) atoms. Fe(1) is bonded to one O(3), two equivalent O(1), two equivalent O(2), and one F(2) atom to form FeO5F octahedra that share corners with five equivalent Fe(1)O5F octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-17°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1) and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent La(1) atoms to form a mixture of corner and edge-sharing FLa4 tetrahedra. In the second F site, F(2) is bonded in a distorted single-bond geometry to four equivalent La(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_BaLa2Fe2O5F4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.554
_cell_length_b   11.554
_cell_length_c   11.554
_cell_angle_alpha   159.950
_cell_angle_beta   159.926
_cell_angle_gamma   28.521
_symmetry_Int_Tables_number   1
_cell_volume   181.391
_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  0.508  0.500  0.008  1.0
  La  La1  1  0.672  0.677  0.995  1.0
  La  La2  1  0.319  0.323  0.995  1.0
  Fe  Fe3  1  0.920  0.912  0.008  1.0
  Fe  Fe4  1  0.096  0.088  0.008  1.0
  O  O5  1  0.908  0.399  0.509  1.0
  O  O6  1  0.411  0.899  0.512  1.0
  O  O7  1  0.110  0.601  0.509  1.0
  O  O8  1  0.613  0.101  0.512  1.0
  O  O9  1  0.011  0.000  0.011  1.0
  F  F10  1  0.269  0.750  0.519  1.0
  F  F11  1  0.769  0.250  0.519  1.0
  F  F12  1  0.209  0.179  0.030  1.0
  F  F13  1  0.851  0.821  0.030  1.0
[/CIF]
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The material structure described by BaLa2Fe2O5F4 crystallizes in the orthorhombic Imm2 space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Fe(1)O5F octahedra. La(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), four equivalent F(1), and four equivalent F(2) atoms. Fe(1) is bonded to one O(3), two equivalent O(1), two equivalent O(2), and one F(2) atom to form FeO5F octahedra that share corners with five equivalent Fe(1)O5F octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-17°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1) and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent La(1) atoms to form a mixture of corner and edge-sharing FLa4 tetrahedra. In the second F site, F(2) is bonded in a distorted single-bond geometry to four equivalent La(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_BaLa2Fe2O5F4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.554
_cell_length_b   11.554
_cell_length_c   11.554
_cell_angle_alpha   159.950
_cell_angle_beta   159.926
_cell_angle_gamma   28.521
_symmetry_Int_Tables_number   1
_cell_volume   181.391
_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  0.508  0.500  0.008  1.0
  La  La1  1  0.672  0.677  0.995  1.0
  La  La2  1  0.319  0.323  0.995  1.0
  Fe  Fe3  1  0.920  0.912  0.008  1.0
  Fe  Fe4  1  0.096  0.088  0.008  1.0
  O  O5  1  0.908  0.399  0.509  1.0
  O  O6  1  0.411  0.899  0.512  1.0
  O  O7  1  0.110  0.601  0.509  1.0
  O  O8  1  0.613  0.101  0.512  1.0
  O  O9  1  0.011  0.000  0.011  1.0
  F  F10  1  0.269  0.750  0.519  1.0
  F  F11  1  0.769  0.250  0.519  1.0
  F  F12  1  0.209  0.179  0.030  1.0
  F  F13  1  0.851  0.821  0.030  1.0
[/CIF]
.