The crystal structure described by CoFeBO4 crystallizes in the orthorhombic Pnma space group. Fe(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Co(1) and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Co(1), and one B(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe(1), one Co(1), and one B(1) atom. In the fourth O site, O(4) is bonded to three equivalent Fe(1) and one Co(1) atom to form a mixture of edge and corner-sharing OFe3Co tetrahedra. is represented by the CIF file [CIF]
data_FeCoBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.147
_cell_length_b   9.391
_cell_length_c   9.514
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   281.170
_cell_formula_units_Z   4
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  0.750  0.381  0.568  1.0
  Fe  Fe1  1  0.250  0.619  0.432  1.0
  Fe  Fe2  1  0.750  0.881  0.932  1.0
  Fe  Fe3  1  0.250  0.119  0.068  1.0
  Co  Co4  1  0.750  0.398  0.187  1.0
  Co  Co5  1  0.250  0.602  0.813  1.0
  Co  Co6  1  0.750  0.898  0.313  1.0
  Co  Co7  1  0.250  0.102  0.687  1.0
  B  B8  1  0.750  0.334  0.872  1.0
  B  B9  1  0.250  0.666  0.128  1.0
  B  B10  1  0.750  0.834  0.628  1.0
  B  B11  1  0.250  0.166  0.372  1.0
  O  O12  1  0.750  0.478  0.871  1.0
  O  O13  1  0.250  0.522  0.129  1.0
  O  O14  1  0.750  0.978  0.629  1.0
  O  O15  1  0.250  0.022  0.371  1.0
  O  O16  1  0.750  0.257  0.745  1.0
  O  O17  1  0.250  0.743  0.255  1.0
  O  O18  1  0.750  0.757  0.755  1.0
  O  O19  1  0.250  0.243  0.245  1.0
  O  O20  1  0.750  0.259  0.001  1.0
  O  O21  1  0.250  0.741  0.999  1.0
  O  O22  1  0.750  0.759  0.499  1.0
  O  O23  1  0.250  0.241  0.501  1.0
  O  O24  1  0.750  0.493  0.385  1.0
  O  O25  1  0.250  0.507  0.615  1.0
  O  O26  1  0.750  0.993  0.115  1.0
  O  O27  1  0.250  0.007  0.885  1.0
[/CIF]
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The crystal structure described by CoFeBO4 crystallizes in the orthorhombic Pnma space group. Fe(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Co(1) and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Co(1), and one B(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe(1), one Co(1), and one B(1) atom. In the fourth O site, O(4) is bonded to three equivalent Fe(1) and one Co(1) atom to form a mixture of edge and corner-sharing OFe3Co tetrahedra. is represented by the CIF file [CIF]
data_FeCoBO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.147
_cell_length_b   9.391
_cell_length_c   9.514
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   281.170
_cell_formula_units_Z   4
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  0.750  0.381  0.568  1.0
  Fe  Fe1  1  0.250  0.619  0.432  1.0
  Fe  Fe2  1  0.750  0.881  0.932  1.0
  Fe  Fe3  1  0.250  0.119  0.068  1.0
  Co  Co4  1  0.750  0.398  0.187  1.0
  Co  Co5  1  0.250  0.602  0.813  1.0
  Co  Co6  1  0.750  0.898  0.313  1.0
  Co  Co7  1  0.250  0.102  0.687  1.0
  B  B8  1  0.750  0.334  0.872  1.0
  B  B9  1  0.250  0.666  0.128  1.0
  B  B10  1  0.750  0.834  0.628  1.0
  B  B11  1  0.250  0.166  0.372  1.0
  O  O12  1  0.750  0.478  0.871  1.0
  O  O13  1  0.250  0.522  0.129  1.0
  O  O14  1  0.750  0.978  0.629  1.0
  O  O15  1  0.250  0.022  0.371  1.0
  O  O16  1  0.750  0.257  0.745  1.0
  O  O17  1  0.250  0.743  0.255  1.0
  O  O18  1  0.750  0.757  0.755  1.0
  O  O19  1  0.250  0.243  0.245  1.0
  O  O20  1  0.750  0.259  0.001  1.0
  O  O21  1  0.250  0.741  0.999  1.0
  O  O22  1  0.750  0.759  0.499  1.0
  O  O23  1  0.250  0.241  0.501  1.0
  O  O24  1  0.750  0.493  0.385  1.0
  O  O25  1  0.250  0.507  0.615  1.0
  O  O26  1  0.750  0.993  0.115  1.0
  O  O27  1  0.250  0.007  0.885  1.0
[/CIF]
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