The crystal structure described by FeBO3 crystallizes in the monoclinic C2/c space group. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form face-sharing FeO6 octahedra. B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one B(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one B(1) atom. is represented by the CIF card [CIF]
data_FeBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.989
_cell_length_b   4.996
_cell_length_c   5.456
_cell_angle_alpha   88.046
_cell_angle_beta   86.083
_cell_angle_gamma   60.050
_symmetry_Int_Tables_number   1
_cell_volume   117.556
_cell_formula_units_Z   2
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
  B  B0  1  0.333  0.333  0.750  1.0
  B  B1  1  0.667  0.667  0.250  1.0
  Fe  Fe2  1  0.000  1.000  0.500  1.0
  Fe  Fe3  1  1.000  1.000  0.000  1.0
  O  O4  1  0.174  0.653  0.750  1.0
  O  O5  1  0.826  0.347  0.250  1.0
  O  O6  1  0.175  0.174  0.734  1.0
  O  O7  1  0.651  0.174  0.765  1.0
  O  O8  1  0.349  0.826  0.234  1.0
  O  O9  1  0.825  0.826  0.265  1.0
[/CIF]
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The crystal structure described by FeBO3 crystallizes in the monoclinic C2/c space group. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form face-sharing FeO6 octahedra. B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one B(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one B(1) atom. is represented by the CIF card [CIF]
data_FeBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.989
_cell_length_b   4.996
_cell_length_c   5.456
_cell_angle_alpha   88.046
_cell_angle_beta   86.083
_cell_angle_gamma   60.050
_symmetry_Int_Tables_number   1
_cell_volume   117.556
_cell_formula_units_Z   2
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
  B  B0  1  0.333  0.333  0.750  1.0
  B  B1  1  0.667  0.667  0.250  1.0
  Fe  Fe2  1  0.000  1.000  0.500  1.0
  Fe  Fe3  1  1.000  1.000  0.000  1.0
  O  O4  1  0.174  0.653  0.750  1.0
  O  O5  1  0.826  0.347  0.250  1.0
  O  O6  1  0.175  0.174  0.734  1.0
  O  O7  1  0.651  0.174  0.765  1.0
  O  O8  1  0.349  0.826  0.234  1.0
  O  O9  1  0.825  0.826  0.265  1.0
[/CIF]
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