The material described by BaLuFe4O7 crystallizes in the cubic F-43m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, edges with twelve equivalent Fe(1)O4 tetrahedra, and faces with four equivalent Lu(1)O6 octahedra. Lu(1) is bonded to six equivalent O(1) atoms to form LuO6 octahedra that share corners with twelve equivalent Fe(1)O4 tetrahedra and faces with four equivalent Ba(1)O12 cuboctahedra. Fe(1) is bonded to one O(2) and three equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Lu(1)O6 octahedra, corners with six equivalent Fe(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Lu(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a tetrahedral geometry to four equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_BaLuFe4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.356
_cell_length_b   6.356
_cell_length_c   6.356
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   181.579
_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  0.750  0.750  0.750  1.0
  Lu  Lu1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.379  0.379  0.379  1.0
  Fe  Fe3  1  0.379  0.379  0.863  1.0
  Fe  Fe4  1  0.379  0.863  0.379  1.0
  Fe  Fe5  1  0.863  0.379  0.379  1.0
  O  O6  1  0.755  0.245  0.245  1.0
  O  O7  1  0.245  0.755  0.755  1.0
  O  O8  1  0.245  0.755  0.245  1.0
  O  O9  1  0.755  0.245  0.755  1.0
  O  O10  1  0.245  0.245  0.755  1.0
  O  O11  1  0.755  0.755  0.245  1.0
  O  O12  1  0.250  0.250  0.250  1.0
[/CIF]
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The material described by BaLuFe4O7 crystallizes in the cubic F-43m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, edges with twelve equivalent Fe(1)O4 tetrahedra, and faces with four equivalent Lu(1)O6 octahedra. Lu(1) is bonded to six equivalent O(1) atoms to form LuO6 octahedra that share corners with twelve equivalent Fe(1)O4 tetrahedra and faces with four equivalent Ba(1)O12 cuboctahedra. Fe(1) is bonded to one O(2) and three equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Lu(1)O6 octahedra, corners with six equivalent Fe(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Lu(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a tetrahedral geometry to four equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_BaLuFe4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.356
_cell_length_b   6.356
_cell_length_c   6.356
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   181.579
_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  0.750  0.750  0.750  1.0
  Lu  Lu1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.379  0.379  0.379  1.0
  Fe  Fe3  1  0.379  0.379  0.863  1.0
  Fe  Fe4  1  0.379  0.863  0.379  1.0
  Fe  Fe5  1  0.863  0.379  0.379  1.0
  O  O6  1  0.755  0.245  0.245  1.0
  O  O7  1  0.245  0.755  0.755  1.0
  O  O8  1  0.245  0.755  0.245  1.0
  O  O9  1  0.755  0.245  0.755  1.0
  O  O10  1  0.245  0.245  0.755  1.0
  O  O11  1  0.755  0.755  0.245  1.0
  O  O12  1  0.250  0.250  0.250  1.0
[/CIF]
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