The material described by BaLuFe4O7 crystallizes in the tetragonal I-4 space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Lu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LuO6 octahedra that share corners with twelve equivalent Fe(1)O4 tetrahedra. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Lu(1)O6 octahedra and corners with six equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-60°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Lu(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Lu(1), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a tetrahedral geometry to four equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaLuFe4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.396
_cell_length_b   6.396
_cell_length_c   6.396
_cell_angle_alpha   119.799
_cell_angle_beta   119.799
_cell_angle_gamma   90.348
_symmetry_Int_Tables_number   1
_cell_volume   185.541
_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  0.250  0.750  0.500  1.0
  Lu  Lu1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.644  0.859  0.265  1.0
  Fe  Fe3  1  0.594  0.379  0.735  1.0
  Fe  Fe4  1  0.621  0.356  0.215  1.0
  Fe  Fe5  1  0.141  0.406  0.785  1.0
  O  O6  1  0.698  0.183  0.922  1.0
  O  O7  1  0.261  0.776  0.078  1.0
  O  O8  1  0.224  0.302  0.486  1.0
  O  O9  1  0.817  0.739  0.514  1.0
  O  O10  1  0.246  0.246  0.000  1.0
  O  O11  1  0.754  0.754  0.000  1.0
  O  O12  1  0.750  0.250  0.500  1.0
[/CIF]
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The material described by BaLuFe4O7 crystallizes in the tetragonal I-4 space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Lu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LuO6 octahedra that share corners with twelve equivalent Fe(1)O4 tetrahedra. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Lu(1)O6 octahedra and corners with six equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-60°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Lu(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Lu(1), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a tetrahedral geometry to four equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaLuFe4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.396
_cell_length_b   6.396
_cell_length_c   6.396
_cell_angle_alpha   119.799
_cell_angle_beta   119.799
_cell_angle_gamma   90.348
_symmetry_Int_Tables_number   1
_cell_volume   185.541
_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  0.250  0.750  0.500  1.0
  Lu  Lu1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.644  0.859  0.265  1.0
  Fe  Fe3  1  0.594  0.379  0.735  1.0
  Fe  Fe4  1  0.621  0.356  0.215  1.0
  Fe  Fe5  1  0.141  0.406  0.785  1.0
  O  O6  1  0.698  0.183  0.922  1.0
  O  O7  1  0.261  0.776  0.078  1.0
  O  O8  1  0.224  0.302  0.486  1.0
  O  O9  1  0.817  0.739  0.514  1.0
  O  O10  1  0.246  0.246  0.000  1.0
  O  O11  1  0.754  0.754  0.000  1.0
  O  O12  1  0.750  0.250  0.500  1.0
[/CIF]
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