The material structure described by BaTmFe4O7 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. Tm(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TmO6 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 Tm(1)O6 octahedra and corners with six equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-60°. 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 Tm(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 Tm(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 CIF file [CIF]
data_BaTmFe4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.395
_cell_length_b   6.395
_cell_length_c   6.395
_cell_angle_alpha   119.075
_cell_angle_beta   119.075
_cell_angle_gamma   91.610
_symmetry_Int_Tables_number   1
_cell_volume   187.459
_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
  Tm  Tm1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.622  0.406  0.264  1.0
  Fe  Fe3  1  0.142  0.358  0.736  1.0
  Fe  Fe4  1  0.594  0.858  0.216  1.0
  Fe  Fe5  1  0.642  0.378  0.784  1.0
  O  O6  1  0.223  0.740  0.924  1.0
  O  O7  1  0.816  0.299  0.076  1.0
  O  O8  1  0.260  0.184  0.483  1.0
  O  O9  1  0.701  0.777  0.517  1.0
  O  O10  1  0.748  0.748  0.000  1.0
  O  O11  1  0.252  0.252  0.000  1.0
  O  O12  1  0.750  0.250  0.500  1.0
[/CIF]
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The material structure described by BaTmFe4O7 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. Tm(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TmO6 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 Tm(1)O6 octahedra and corners with six equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-60°. 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 Tm(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 Tm(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 CIF file [CIF]
data_BaTmFe4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.395
_cell_length_b   6.395
_cell_length_c   6.395
_cell_angle_alpha   119.075
_cell_angle_beta   119.075
_cell_angle_gamma   91.610
_symmetry_Int_Tables_number   1
_cell_volume   187.459
_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
  Tm  Tm1  1  0.000  0.000  0.000  1.0
  Fe  Fe2  1  0.622  0.406  0.264  1.0
  Fe  Fe3  1  0.142  0.358  0.736  1.0
  Fe  Fe4  1  0.594  0.858  0.216  1.0
  Fe  Fe5  1  0.642  0.378  0.784  1.0
  O  O6  1  0.223  0.740  0.924  1.0
  O  O7  1  0.816  0.299  0.076  1.0
  O  O8  1  0.260  0.184  0.483  1.0
  O  O9  1  0.701  0.777  0.517  1.0
  O  O10  1  0.748  0.748  0.000  1.0
  O  O11  1  0.252  0.252  0.000  1.0
  O  O12  1  0.750  0.250  0.500  1.0
[/CIF]
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