The crystal structure described by FeB6O6 crystallizes in the monoclinic C2/m space group. Fe(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form edge-sharing BO4 tetrahedra. In the second B site, B(2) is bonded in a distorted L-shaped geometry to two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one B(1), and two equivalent B(2) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1) and two equivalent B(1) atoms. is represented by the CIF card [CIF]
data_Fe(BO)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.270
_cell_length_b   5.700
_cell_length_c   3.904
_cell_angle_alpha   74.567
_cell_angle_beta   61.061
_cell_angle_gamma   56.635
_symmetry_Int_Tables_number   1
_cell_volume   101.973
_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
  Fe  Fe0  1  0.000  0.000  0.000  1.0
  B  B1  1  0.627  0.000  0.718  1.0
  B  B2  1  0.373  0.000  0.282  1.0
  B  B3  1  0.418  0.505  0.857  1.0
  B  B4  1  0.582  0.495  0.143  1.0
  B  B5  1  0.923  0.495  0.857  1.0
  B  B6  1  0.077  0.505  0.143  1.0
  O  O7  1  0.603  0.271  0.529  1.0
  O  O8  1  0.397  0.729  0.471  1.0
  O  O9  1  0.357  0.000  0.922  1.0
  O  O10  1  0.125  0.271  0.471  1.0
  O  O11  1  0.643  0.000  0.078  1.0
  O  O12  1  0.875  0.729  0.529  1.0
[/CIF]
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The crystal structure described by FeB6O6 crystallizes in the monoclinic C2/m space group. Fe(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form edge-sharing BO4 tetrahedra. In the second B site, B(2) is bonded in a distorted L-shaped geometry to two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one B(1), and two equivalent B(2) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1) and two equivalent B(1) atoms. is represented by the CIF card [CIF]
data_Fe(BO)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.270
_cell_length_b   5.700
_cell_length_c   3.904
_cell_angle_alpha   74.567
_cell_angle_beta   61.061
_cell_angle_gamma   56.635
_symmetry_Int_Tables_number   1
_cell_volume   101.973
_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
  Fe  Fe0  1  0.000  0.000  0.000  1.0
  B  B1  1  0.627  0.000  0.718  1.0
  B  B2  1  0.373  0.000  0.282  1.0
  B  B3  1  0.418  0.505  0.857  1.0
  B  B4  1  0.582  0.495  0.143  1.0
  B  B5  1  0.923  0.495  0.857  1.0
  B  B6  1  0.077  0.505  0.143  1.0
  O  O7  1  0.603  0.271  0.529  1.0
  O  O8  1  0.397  0.729  0.471  1.0
  O  O9  1  0.357  0.000  0.922  1.0
  O  O10  1  0.125  0.271  0.471  1.0
  O  O11  1  0.643  0.000  0.078  1.0
  O  O12  1  0.875  0.729  0.529  1.0
[/CIF]
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