The compound described by FeBO3 crystallizes in the monoclinic C2 space group. Fe(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form face-sharing FeO6 octahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(4) atoms. There are four 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(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one B(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.995
_cell_length_b   4.995
_cell_length_c   5.463
_cell_angle_alpha   89.768
_cell_angle_beta   89.772
_cell_angle_gamma   119.962
_symmetry_Int_Tables_number   1
_cell_volume   118.091
_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  0.667  0.750  1.0
  B  B1  1  0.667  0.333  0.250  1.0
  Fe  Fe2  1  1.000  1.000  0.501  1.0
  Fe  Fe3  1  0.000  0.000  0.999  1.0
  O  O4  1  0.174  0.826  0.750  1.0
  O  O5  1  0.826  0.173  0.250  1.0
  O  O6  1  0.173  0.348  0.749  1.0
  O  O7  1  0.652  0.826  0.751  1.0
  O  O8  1  0.348  0.173  0.248  1.0
  O  O9  1  0.827  0.652  0.252  1.0
[/CIF]
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The compound described by FeBO3 crystallizes in the monoclinic C2 space group. Fe(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form face-sharing FeO6 octahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(4) atoms. There are four 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(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one B(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.995
_cell_length_b   4.995
_cell_length_c   5.463
_cell_angle_alpha   89.768
_cell_angle_beta   89.772
_cell_angle_gamma   119.962
_symmetry_Int_Tables_number   1
_cell_volume   118.091
_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  0.667  0.750  1.0
  B  B1  1  0.667  0.333  0.250  1.0
  Fe  Fe2  1  1.000  1.000  0.501  1.0
  Fe  Fe3  1  0.000  0.000  0.999  1.0
  O  O4  1  0.174  0.826  0.750  1.0
  O  O5  1  0.826  0.173  0.250  1.0
  O  O6  1  0.173  0.348  0.749  1.0
  O  O7  1  0.652  0.826  0.751  1.0
  O  O8  1  0.348  0.173  0.248  1.0
  O  O9  1  0.827  0.652  0.252  1.0
[/CIF]
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