The material described by Ni2FeBO5 crystallizes in the orthorhombic Pbam space group. Fe(1) is bonded to one O(3), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-62°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(5) and four equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Ni(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 60°. In the second Ni site, Ni(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the third Ni site, Ni(3) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form NiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-62°. B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ni(2), two equivalent Ni(3), and one B(1) atom. In the second O site, O(2) is bonded to two equivalent Fe(1), one Ni(3), and two equivalent Ni(2) atoms to form OFe2Ni3 square pyramids that share corners with two equivalent O(2)Fe2Ni3 square pyramids, corners with three equivalent O(5)Fe2Ni2 tetrahedra, edges with three equivalent O(2)Fe2Ni3 square pyramids, and  an edgeedge with one O(5)Fe2Ni2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Ni(3), and one B(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(1), two equivalent Ni(1), and one B(1) atom. In the fifth O site, O(5) is bonded to two equivalent Fe(1), one Ni(1), and one Ni(3) atom to form OFe2Ni2 tetrahedra that share corners with three equivalent O(2)Fe2Ni3 square pyramids, corners with three equivalent O(5)Fe2Ni2 tetrahedra, and  an edgeedge with one O(2)Fe2Ni3 square pyramid. is represented by the CIF file [CIF]
data_FeNi2BO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.037
_cell_length_b   9.326
_cell_length_c   12.357
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   349.927
_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  0.000  0.260  0.615  1.0
  Fe  Fe1  1  0.000  0.740  0.385  1.0
  Fe  Fe2  1  0.000  0.760  0.885  1.0
  Fe  Fe3  1  0.000  0.240  0.115  1.0
  Ni  Ni4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.000  1.0
  Ni  Ni6  1  0.000  0.000  0.500  1.0
  Ni  Ni7  1  0.500  0.000  0.000  1.0
  Ni  Ni8  1  0.500  0.499  0.782  1.0
  Ni  Ni9  1  0.500  0.501  0.218  1.0
  Ni  Ni10  1  0.500  0.999  0.718  1.0
  Ni  Ni11  1  0.500  0.001  0.282  1.0
  B  B12  1  0.000  0.273  0.360  1.0
  B  B13  1  0.000  0.227  0.860  1.0
  B  B14  1  0.000  0.773  0.140  1.0
  B  B15  1  0.000  0.727  0.640  1.0
  O  O16  1  0.000  0.125  0.359  1.0
  O  O17  1  0.500  0.884  0.422  1.0
  O  O18  1  0.500  0.616  0.922  1.0
  O  O19  1  0.500  0.384  0.078  1.0
  O  O20  1  0.000  0.375  0.859  1.0
  O  O21  1  0.000  0.625  0.141  1.0
  O  O22  1  0.000  0.875  0.641  1.0
  O  O23  1  0.500  0.116  0.578  1.0
  O  O24  1  0.000  0.152  0.763  1.0
  O  O25  1  0.000  0.348  0.263  1.0
  O  O26  1  0.000  0.652  0.737  1.0
  O  O27  1  0.000  0.848  0.237  1.0
  O  O28  1  0.000  0.151  0.958  1.0
  O  O29  1  0.000  0.849  0.042  1.0
  O  O30  1  0.500  0.393  0.643  1.0
  O  O31  1  0.000  0.349  0.458  1.0
  O  O32  1  0.500  0.107  0.143  1.0
  O  O33  1  0.500  0.893  0.857  1.0
  O  O34  1  0.500  0.607  0.357  1.0
  O  O35  1  0.000  0.651  0.542  1.0
[/CIF]
.
The material described by Ni2FeBO5 crystallizes in the orthorhombic Pbam space group. Fe(1) is bonded to one O(3), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-62°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(5) and four equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Ni(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 60°. In the second Ni site, Ni(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the third Ni site, Ni(3) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form NiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-62°. B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ni(2), two equivalent Ni(3), and one B(1) atom. In the second O site, O(2) is bonded to two equivalent Fe(1), one Ni(3), and two equivalent Ni(2) atoms to form OFe2Ni3 square pyramids that share corners with two equivalent O(2)Fe2Ni3 square pyramids, corners with three equivalent O(5)Fe2Ni2 tetrahedra, edges with three equivalent O(2)Fe2Ni3 square pyramids, and  an edgeedge with one O(5)Fe2Ni2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Ni(3), and one B(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(1), two equivalent Ni(1), and one B(1) atom. In the fifth O site, O(5) is bonded to two equivalent Fe(1), one Ni(1), and one Ni(3) atom to form OFe2Ni2 tetrahedra that share corners with three equivalent O(2)Fe2Ni3 square pyramids, corners with three equivalent O(5)Fe2Ni2 tetrahedra, and  an edgeedge with one O(2)Fe2Ni3 square pyramid. is represented by the CIF file [CIF]
data_FeNi2BO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.037
_cell_length_b   9.326
_cell_length_c   12.357
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   349.927
_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  0.000  0.260  0.615  1.0
  Fe  Fe1  1  0.000  0.740  0.385  1.0
  Fe  Fe2  1  0.000  0.760  0.885  1.0
  Fe  Fe3  1  0.000  0.240  0.115  1.0
  Ni  Ni4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.000  1.0
  Ni  Ni6  1  0.000  0.000  0.500  1.0
  Ni  Ni7  1  0.500  0.000  0.000  1.0
  Ni  Ni8  1  0.500  0.499  0.782  1.0
  Ni  Ni9  1  0.500  0.501  0.218  1.0
  Ni  Ni10  1  0.500  0.999  0.718  1.0
  Ni  Ni11  1  0.500  0.001  0.282  1.0
  B  B12  1  0.000  0.273  0.360  1.0
  B  B13  1  0.000  0.227  0.860  1.0
  B  B14  1  0.000  0.773  0.140  1.0
  B  B15  1  0.000  0.727  0.640  1.0
  O  O16  1  0.000  0.125  0.359  1.0
  O  O17  1  0.500  0.884  0.422  1.0
  O  O18  1  0.500  0.616  0.922  1.0
  O  O19  1  0.500  0.384  0.078  1.0
  O  O20  1  0.000  0.375  0.859  1.0
  O  O21  1  0.000  0.625  0.141  1.0
  O  O22  1  0.000  0.875  0.641  1.0
  O  O23  1  0.500  0.116  0.578  1.0
  O  O24  1  0.000  0.152  0.763  1.0
  O  O25  1  0.000  0.348  0.263  1.0
  O  O26  1  0.000  0.652  0.737  1.0
  O  O27  1  0.000  0.848  0.237  1.0
  O  O28  1  0.000  0.151  0.958  1.0
  O  O29  1  0.000  0.849  0.042  1.0
  O  O30  1  0.500  0.393  0.643  1.0
  O  O31  1  0.000  0.349  0.458  1.0
  O  O32  1  0.500  0.107  0.143  1.0
  O  O33  1  0.500  0.893  0.857  1.0
  O  O34  1  0.500  0.607  0.357  1.0
  O  O35  1  0.000  0.651  0.542  1.0
[/CIF]
.