The compound described by Fe(BO2)2 crystallizes in the triclinic P-1 space group. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent B(1)O4 tetrahedra, corners with six equivalent B(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form BO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra, corners with two equivalent B(2)O4 tetrahedra, and  an edgeedge with one B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-62°. In the second B site, B(2) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form BO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra, corners with two equivalent B(1)O4 tetrahedra, and  an edgeedge with one B(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Fe(1) and two equivalent B(2) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Fe(1) and two equivalent B(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one B(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one B(1), and one B(2) atom. is represented by the CIF file [CIF]
data_Fe(BO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.428
_cell_length_b   5.450
_cell_length_c   5.524
_cell_angle_alpha   118.679
_cell_angle_beta   91.285
_cell_angle_gamma   105.582
_symmetry_Int_Tables_number   1
_cell_volume   110.852
_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  0.125  0.631  0.708  1.0
  B  B1  1  0.369  0.369  0.079  1.0
  B  B2  1  0.875  0.369  0.292  1.0
  B  B3  1  0.631  0.631  0.921  1.0
  Fe  Fe4  1  0.726  1.000  0.629  1.0
  Fe  Fe5  1  0.274  0.000  0.371  1.0
  O  O6  1  0.477  0.299  0.803  1.0
  O  O7  1  0.012  0.705  0.499  1.0
  O  O8  1  0.523  0.701  0.197  1.0
  O  O9  1  0.988  0.295  0.501  1.0
  O  O10  1  0.469  0.729  0.771  1.0
  O  O11  1  0.029  0.278  0.051  1.0
  O  O12  1  0.531  0.271  0.229  1.0
  O  O13  1  0.971  0.722  0.949  1.0
[/CIF]
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The compound described by Fe(BO2)2 crystallizes in the triclinic P-1 space group. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent B(1)O4 tetrahedra, corners with six equivalent B(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form BO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra, corners with two equivalent B(2)O4 tetrahedra, and  an edgeedge with one B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-62°. In the second B site, B(2) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form BO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra, corners with two equivalent B(1)O4 tetrahedra, and  an edgeedge with one B(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Fe(1) and two equivalent B(2) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Fe(1) and two equivalent B(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(1), one B(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one B(1), and one B(2) atom. is represented by the CIF file [CIF]
data_Fe(BO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.428
_cell_length_b   5.450
_cell_length_c   5.524
_cell_angle_alpha   118.679
_cell_angle_beta   91.285
_cell_angle_gamma   105.582
_symmetry_Int_Tables_number   1
_cell_volume   110.852
_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  0.125  0.631  0.708  1.0
  B  B1  1  0.369  0.369  0.079  1.0
  B  B2  1  0.875  0.369  0.292  1.0
  B  B3  1  0.631  0.631  0.921  1.0
  Fe  Fe4  1  0.726  1.000  0.629  1.0
  Fe  Fe5  1  0.274  0.000  0.371  1.0
  O  O6  1  0.477  0.299  0.803  1.0
  O  O7  1  0.012  0.705  0.499  1.0
  O  O8  1  0.523  0.701  0.197  1.0
  O  O9  1  0.988  0.295  0.501  1.0
  O  O10  1  0.469  0.729  0.771  1.0
  O  O11  1  0.029  0.278  0.051  1.0
  O  O12  1  0.531  0.271  0.229  1.0
  O  O13  1  0.971  0.722  0.949  1.0
[/CIF]
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