The material described by ScFe2BO5 crystallizes in the orthorhombic Pbam space group. Sc(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form ScO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Sc(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-64°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Sc(1)O6 octahedra, edges with two equivalent Sc(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-64°. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. In the third Fe site, Fe(3) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent Sc(1)O6 octahedra, edges with two equivalent Sc(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Sc(1), two equivalent Fe(1), and one B(1) atom. In the second O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Sc(1), two equivalent Fe(2), and one B(1) atom. In the third O site, O(2) is bonded to two equivalent Sc(1), one Fe(1), and one Fe(2) atom to form OSc2Fe2 tetrahedra that share corners with three equivalent O(4)Sc2Fe3 square pyramids, corners with three equivalent O(2)Sc2Fe2 tetrahedra, and  an edgeedge with one O(4)Sc2Fe3 square pyramid. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to one Fe(3), two equivalent Fe(1), and one B(1) atom. In the fifth O site, O(4) is bonded to two equivalent Sc(1), one Fe(1), and two equivalent Fe(3) atoms to form OSc2Fe3 square pyramids that share corners with two equivalent O(4)Sc2Fe3 square pyramids, corners with three equivalent O(2)Sc2Fe2 tetrahedra, edges with three equivalent O(4)Sc2Fe3 square pyramids, and  an edgeedge with one O(2)Sc2Fe2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScFe2BO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.178
_cell_length_b   9.655
_cell_length_c   12.716
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   390.148
_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
  Sc  Sc0  1  0.000  0.744  0.385  1.0
  Sc  Sc1  1  0.000  0.256  0.615  1.0
  Sc  Sc2  1  0.000  0.244  0.115  1.0
  Sc  Sc3  1  0.000  0.756  0.885  1.0
  Fe  Fe4  1  0.500  0.505  0.220  1.0
  Fe  Fe5  1  0.500  0.495  0.780  1.0
  Fe  Fe6  1  0.500  0.005  0.280  1.0
  Fe  Fe7  1  0.500  0.995  0.720  1.0
  Fe  Fe8  1  0.500  0.500  0.500  1.0
  Fe  Fe9  1  0.500  0.000  0.000  1.0
  Fe  Fe10  1  0.000  0.000  0.500  1.0
  Fe  Fe11  1  0.000  0.500  0.000  1.0
  B  B12  1  0.000  0.776  0.138  1.0
  B  B13  1  0.000  0.224  0.862  1.0
  B  B14  1  0.000  0.276  0.362  1.0
  B  B15  1  0.000  0.724  0.638  1.0
  O  O16  1  0.000  0.846  0.043  1.0
  O  O17  1  0.000  0.154  0.957  1.0
  O  O18  1  0.000  0.346  0.457  1.0
  O  O19  1  0.000  0.654  0.543  1.0
  O  O20  1  0.500  0.611  0.360  1.0
  O  O21  1  0.500  0.389  0.640  1.0
  O  O22  1  0.500  0.111  0.140  1.0
  O  O23  1  0.500  0.889  0.860  1.0
  O  O24  1  0.000  0.631  0.141  1.0
  O  O25  1  0.000  0.369  0.859  1.0
  O  O26  1  0.000  0.131  0.359  1.0
  O  O27  1  0.000  0.869  0.641  1.0
  O  O28  1  0.500  0.887  0.422  1.0
  O  O29  1  0.500  0.113  0.578  1.0
  O  O30  1  0.500  0.387  0.078  1.0
  O  O31  1  0.500  0.613  0.922  1.0
  O  O32  1  0.000  0.850  0.233  1.0
  O  O33  1  0.000  0.150  0.767  1.0
  O  O34  1  0.000  0.350  0.267  1.0
  O  O35  1  0.000  0.650  0.733  1.0
[/CIF]
.
The material described by ScFe2BO5 crystallizes in the orthorhombic Pbam space group. Sc(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form ScO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Sc(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-64°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Sc(1)O6 octahedra, edges with two equivalent Sc(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-64°. In the second Fe site, Fe(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. In the third Fe site, Fe(3) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent Sc(1)O6 octahedra, edges with two equivalent Sc(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Sc(1), two equivalent Fe(1), and one B(1) atom. In the second O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Sc(1), two equivalent Fe(2), and one B(1) atom. In the third O site, O(2) is bonded to two equivalent Sc(1), one Fe(1), and one Fe(2) atom to form OSc2Fe2 tetrahedra that share corners with three equivalent O(4)Sc2Fe3 square pyramids, corners with three equivalent O(2)Sc2Fe2 tetrahedra, and  an edgeedge with one O(4)Sc2Fe3 square pyramid. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to one Fe(3), two equivalent Fe(1), and one B(1) atom. In the fifth O site, O(4) is bonded to two equivalent Sc(1), one Fe(1), and two equivalent Fe(3) atoms to form OSc2Fe3 square pyramids that share corners with two equivalent O(4)Sc2Fe3 square pyramids, corners with three equivalent O(2)Sc2Fe2 tetrahedra, edges with three equivalent O(4)Sc2Fe3 square pyramids, and  an edgeedge with one O(2)Sc2Fe2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScFe2BO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.178
_cell_length_b   9.655
_cell_length_c   12.716
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   390.148
_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
  Sc  Sc0  1  0.000  0.744  0.385  1.0
  Sc  Sc1  1  0.000  0.256  0.615  1.0
  Sc  Sc2  1  0.000  0.244  0.115  1.0
  Sc  Sc3  1  0.000  0.756  0.885  1.0
  Fe  Fe4  1  0.500  0.505  0.220  1.0
  Fe  Fe5  1  0.500  0.495  0.780  1.0
  Fe  Fe6  1  0.500  0.005  0.280  1.0
  Fe  Fe7  1  0.500  0.995  0.720  1.0
  Fe  Fe8  1  0.500  0.500  0.500  1.0
  Fe  Fe9  1  0.500  0.000  0.000  1.0
  Fe  Fe10  1  0.000  0.000  0.500  1.0
  Fe  Fe11  1  0.000  0.500  0.000  1.0
  B  B12  1  0.000  0.776  0.138  1.0
  B  B13  1  0.000  0.224  0.862  1.0
  B  B14  1  0.000  0.276  0.362  1.0
  B  B15  1  0.000  0.724  0.638  1.0
  O  O16  1  0.000  0.846  0.043  1.0
  O  O17  1  0.000  0.154  0.957  1.0
  O  O18  1  0.000  0.346  0.457  1.0
  O  O19  1  0.000  0.654  0.543  1.0
  O  O20  1  0.500  0.611  0.360  1.0
  O  O21  1  0.500  0.389  0.640  1.0
  O  O22  1  0.500  0.111  0.140  1.0
  O  O23  1  0.500  0.889  0.860  1.0
  O  O24  1  0.000  0.631  0.141  1.0
  O  O25  1  0.000  0.369  0.859  1.0
  O  O26  1  0.000  0.131  0.359  1.0
  O  O27  1  0.000  0.869  0.641  1.0
  O  O28  1  0.500  0.887  0.422  1.0
  O  O29  1  0.500  0.113  0.578  1.0
  O  O30  1  0.500  0.387  0.078  1.0
  O  O31  1  0.500  0.613  0.922  1.0
  O  O32  1  0.000  0.850  0.233  1.0
  O  O33  1  0.000  0.150  0.767  1.0
  O  O34  1  0.000  0.350  0.267  1.0
  O  O35  1  0.000  0.650  0.733  1.0
[/CIF]
.