The material described by FeBO3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(6), two equivalent O(2), and three equivalent O(5) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. In the second Fe site, Fe(2) is bonded to one O(4), two equivalent O(6), and three equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to three equivalent Fe(1) and one B(2) atom. In the second O site, O(6) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the third O site, O(1) is bonded to three equivalent Fe(2) and one B(1) atom to form a mixture of distorted corner and edge-sharing OFe3B tetrahedra. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one B(1) atom. In the fifth O site, O(3) is bonded in a bent 120 degrees geometry to one B(1) and one B(2) atom. In the sixth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one B(2) atom. is represented by the CIF card [CIF]
data_FeBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.149
_cell_length_b   10.364
_cell_length_c   12.427
_cell_angle_alpha   90.000
_cell_angle_beta   97.543
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   402.111
_cell_formula_units_Z   8
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  0.752  0.643  0.997  1.0
  Fe  Fe1  1  0.248  0.143  0.503  1.0
  Fe  Fe2  1  0.248  0.357  0.003  1.0
  Fe  Fe3  1  0.752  0.857  0.497  1.0
  Fe  Fe4  1  0.290  0.908  0.097  1.0
  Fe  Fe5  1  0.710  0.408  0.403  1.0
  Fe  Fe6  1  0.710  0.092  0.903  1.0
  Fe  Fe7  1  0.290  0.592  0.597  1.0
  B  B8  1  0.220  0.667  0.362  1.0
  B  B9  1  0.780  0.167  0.138  1.0
  B  B10  1  0.780  0.333  0.638  1.0
  B  B11  1  0.220  0.833  0.862  1.0
  B  B12  1  0.379  0.547  0.201  1.0
  B  B13  1  0.621  0.047  0.299  1.0
  B  B14  1  0.621  0.453  0.799  1.0
  B  B15  1  0.379  0.953  0.701  1.0
  O  O16  1  0.213  0.558  0.426  1.0
  O  O17  1  0.787  0.058  0.074  1.0
  O  O18  1  0.787  0.442  0.574  1.0
  O  O19  1  0.213  0.942  0.926  1.0
  O  O20  1  0.199  0.789  0.410  1.0
  O  O21  1  0.801  0.289  0.090  1.0
  O  O22  1  0.801  0.211  0.590  1.0
  O  O23  1  0.199  0.711  0.910  1.0
  O  O24  1  0.260  0.658  0.254  1.0
  O  O25  1  0.740  0.158  0.246  1.0
  O  O26  1  0.740  0.342  0.746  1.0
  O  O27  1  0.260  0.842  0.754  1.0
  O  O28  1  0.399  0.951  0.247  1.0
  O  O29  1  0.601  0.451  0.253  1.0
  O  O30  1  0.601  0.049  0.753  1.0
  O  O31  1  0.399  0.549  0.747  1.0
  O  O32  1  0.287  0.546  0.085  1.0
  O  O33  1  0.713  0.046  0.415  1.0
  O  O34  1  0.713  0.454  0.915  1.0
  O  O35  1  0.287  0.954  0.585  1.0
  O  O36  1  0.782  0.796  0.083  1.0
  O  O37  1  0.218  0.296  0.417  1.0
  O  O38  1  0.218  0.204  0.917  1.0
  O  O39  1  0.782  0.704  0.583  1.0
[/CIF]
.
The material described by FeBO3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(6), two equivalent O(2), and three equivalent O(5) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. In the second Fe site, Fe(2) is bonded to one O(4), two equivalent O(6), and three equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to three equivalent Fe(1) and one B(2) atom. In the second O site, O(6) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(2) atoms. In the third O site, O(1) is bonded to three equivalent Fe(2) and one B(1) atom to form a mixture of distorted corner and edge-sharing OFe3B tetrahedra. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one B(1) atom. In the fifth O site, O(3) is bonded in a bent 120 degrees geometry to one B(1) and one B(2) atom. In the sixth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one B(2) atom. is represented by the CIF card [CIF]
data_FeBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.149
_cell_length_b   10.364
_cell_length_c   12.427
_cell_angle_alpha   90.000
_cell_angle_beta   97.543
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   402.111
_cell_formula_units_Z   8
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  0.752  0.643  0.997  1.0
  Fe  Fe1  1  0.248  0.143  0.503  1.0
  Fe  Fe2  1  0.248  0.357  0.003  1.0
  Fe  Fe3  1  0.752  0.857  0.497  1.0
  Fe  Fe4  1  0.290  0.908  0.097  1.0
  Fe  Fe5  1  0.710  0.408  0.403  1.0
  Fe  Fe6  1  0.710  0.092  0.903  1.0
  Fe  Fe7  1  0.290  0.592  0.597  1.0
  B  B8  1  0.220  0.667  0.362  1.0
  B  B9  1  0.780  0.167  0.138  1.0
  B  B10  1  0.780  0.333  0.638  1.0
  B  B11  1  0.220  0.833  0.862  1.0
  B  B12  1  0.379  0.547  0.201  1.0
  B  B13  1  0.621  0.047  0.299  1.0
  B  B14  1  0.621  0.453  0.799  1.0
  B  B15  1  0.379  0.953  0.701  1.0
  O  O16  1  0.213  0.558  0.426  1.0
  O  O17  1  0.787  0.058  0.074  1.0
  O  O18  1  0.787  0.442  0.574  1.0
  O  O19  1  0.213  0.942  0.926  1.0
  O  O20  1  0.199  0.789  0.410  1.0
  O  O21  1  0.801  0.289  0.090  1.0
  O  O22  1  0.801  0.211  0.590  1.0
  O  O23  1  0.199  0.711  0.910  1.0
  O  O24  1  0.260  0.658  0.254  1.0
  O  O25  1  0.740  0.158  0.246  1.0
  O  O26  1  0.740  0.342  0.746  1.0
  O  O27  1  0.260  0.842  0.754  1.0
  O  O28  1  0.399  0.951  0.247  1.0
  O  O29  1  0.601  0.451  0.253  1.0
  O  O30  1  0.601  0.049  0.753  1.0
  O  O31  1  0.399  0.549  0.747  1.0
  O  O32  1  0.287  0.546  0.085  1.0
  O  O33  1  0.713  0.046  0.415  1.0
  O  O34  1  0.713  0.454  0.915  1.0
  O  O35  1  0.287  0.954  0.585  1.0
  O  O36  1  0.782  0.796  0.083  1.0
  O  O37  1  0.218  0.296  0.417  1.0
  O  O38  1  0.218  0.204  0.917  1.0
  O  O39  1  0.782  0.704  0.583  1.0
[/CIF]
.