The material described by Fe3BO5 crystallizes in the orthorhombic Pbam space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 21°. In the second Fe site, Fe(2) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 21-62°. In the third Fe site, Fe(3) is bonded to one O(3), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 59-62°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Fe(2), two equivalent Fe(4), and one B(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), two equivalent Fe(3), and one B(1) atom. In the third O site, O(3) is bonded to one Fe(3), one Fe(4), and two equivalent Fe(2) atoms to form distorted OFe4 tetrahedra that share corners with three equivalent O(4)Fe5 square pyramids, corners with three equivalent O(3)Fe4 tetrahedra, and  an edgeedge with one O(4)Fe5 square pyramid. In the fourth O site, O(4) is bonded to one Fe(3), two equivalent Fe(1), and two equivalent Fe(2) atoms to form OFe5 square pyramids that share corners with two equivalent O(4)Fe5 square pyramids, corners with three equivalent O(3)Fe4 tetrahedra, edges with three equivalent O(4)Fe5 square pyramids, and  an edgeedge with one O(3)Fe4 tetrahedra. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Fe(2), two equivalent Fe(3), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3BO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.052
_cell_length_b   9.381
_cell_length_c   12.401
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   355.034
_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  0.500  0.500  0.000  1.0
  Fe  Fe1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.500  0.746  0.388  1.0
  Fe  Fe3  1  0.000  0.997  0.724  1.0
  Fe  Fe4  1  0.000  0.003  0.276  1.0
  Fe  Fe5  1  0.000  0.503  0.224  1.0
  Fe  Fe6  1  0.500  0.754  0.888  1.0
  Fe  Fe7  1  0.000  0.497  0.776  1.0
  Fe  Fe8  1  0.000  0.500  0.500  1.0
  Fe  Fe9  1  0.500  0.254  0.612  1.0
  Fe  Fe10  1  0.500  0.246  0.112  1.0
  Fe  Fe11  1  0.000  0.000  0.000  1.0
  B  B12  1  0.500  0.726  0.639  1.0
  B  B13  1  0.500  0.774  0.139  1.0
  B  B14  1  0.500  0.226  0.861  1.0
  B  B15  1  0.500  0.274  0.361  1.0
  O  O16  1  0.500  0.652  0.543  1.0
  O  O17  1  0.500  0.373  0.860  1.0
  O  O18  1  0.000  0.105  0.140  1.0
  O  O19  1  0.000  0.105  0.581  1.0
  O  O20  1  0.500  0.348  0.264  1.0
  O  O21  1  0.500  0.627  0.140  1.0
  O  O22  1  0.000  0.395  0.081  1.0
  O  O23  1  0.000  0.605  0.360  1.0
  O  O24  1  0.000  0.895  0.860  1.0
  O  O25  1  0.000  0.605  0.919  1.0
  O  O26  1  0.000  0.895  0.419  1.0
  O  O27  1  0.500  0.848  0.236  1.0
  O  O28  1  0.500  0.348  0.457  1.0
  O  O29  1  0.500  0.652  0.736  1.0
  O  O30  1  0.500  0.152  0.957  1.0
  O  O31  1  0.500  0.848  0.043  1.0
  O  O32  1  0.000  0.395  0.640  1.0
  O  O33  1  0.500  0.127  0.360  1.0
  O  O34  1  0.500  0.152  0.764  1.0
  O  O35  1  0.500  0.873  0.640  1.0
[/CIF]
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The material described by Fe3BO5 crystallizes in the orthorhombic Pbam space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 21°. In the second Fe site, Fe(2) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 21-62°. In the third Fe site, Fe(3) is bonded to one O(3), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 59-62°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Fe(2), two equivalent Fe(4), and one B(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), two equivalent Fe(3), and one B(1) atom. In the third O site, O(3) is bonded to one Fe(3), one Fe(4), and two equivalent Fe(2) atoms to form distorted OFe4 tetrahedra that share corners with three equivalent O(4)Fe5 square pyramids, corners with three equivalent O(3)Fe4 tetrahedra, and  an edgeedge with one O(4)Fe5 square pyramid. In the fourth O site, O(4) is bonded to one Fe(3), two equivalent Fe(1), and two equivalent Fe(2) atoms to form OFe5 square pyramids that share corners with two equivalent O(4)Fe5 square pyramids, corners with three equivalent O(3)Fe4 tetrahedra, edges with three equivalent O(4)Fe5 square pyramids, and  an edgeedge with one O(3)Fe4 tetrahedra. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Fe(2), two equivalent Fe(3), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3BO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.052
_cell_length_b   9.381
_cell_length_c   12.401
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   355.034
_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  0.500  0.500  0.000  1.0
  Fe  Fe1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.500  0.746  0.388  1.0
  Fe  Fe3  1  0.000  0.997  0.724  1.0
  Fe  Fe4  1  0.000  0.003  0.276  1.0
  Fe  Fe5  1  0.000  0.503  0.224  1.0
  Fe  Fe6  1  0.500  0.754  0.888  1.0
  Fe  Fe7  1  0.000  0.497  0.776  1.0
  Fe  Fe8  1  0.000  0.500  0.500  1.0
  Fe  Fe9  1  0.500  0.254  0.612  1.0
  Fe  Fe10  1  0.500  0.246  0.112  1.0
  Fe  Fe11  1  0.000  0.000  0.000  1.0
  B  B12  1  0.500  0.726  0.639  1.0
  B  B13  1  0.500  0.774  0.139  1.0
  B  B14  1  0.500  0.226  0.861  1.0
  B  B15  1  0.500  0.274  0.361  1.0
  O  O16  1  0.500  0.652  0.543  1.0
  O  O17  1  0.500  0.373  0.860  1.0
  O  O18  1  0.000  0.105  0.140  1.0
  O  O19  1  0.000  0.105  0.581  1.0
  O  O20  1  0.500  0.348  0.264  1.0
  O  O21  1  0.500  0.627  0.140  1.0
  O  O22  1  0.000  0.395  0.081  1.0
  O  O23  1  0.000  0.605  0.360  1.0
  O  O24  1  0.000  0.895  0.860  1.0
  O  O25  1  0.000  0.605  0.919  1.0
  O  O26  1  0.000  0.895  0.419  1.0
  O  O27  1  0.500  0.848  0.236  1.0
  O  O28  1  0.500  0.348  0.457  1.0
  O  O29  1  0.500  0.652  0.736  1.0
  O  O30  1  0.500  0.152  0.957  1.0
  O  O31  1  0.500  0.848  0.043  1.0
  O  O32  1  0.000  0.395  0.640  1.0
  O  O33  1  0.500  0.127  0.360  1.0
  O  O34  1  0.500  0.152  0.764  1.0
  O  O35  1  0.500  0.873  0.640  1.0
[/CIF]
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