The material described by FeB4O7 crystallizes in the triclinic P-1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(11), one O(13), and one O(8) atom. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(12), one O(14), one O(2), one O(7), and one O(9) atom. There are eight inequivalent B sites. In the first B site, B(1) is bonded to one O(3), one O(5), one O(7), and one O(9) atom to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to one O(10), one O(4), one O(6), and one O(8) atom to form corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded to one O(12), one O(13), one O(3), and one O(6) atom to form corner-sharing BO4 tetrahedra. In the fourth B site, B(4) is bonded to one O(11), one O(14), one O(4), and one O(5) atom to form corner-sharing BO4 tetrahedra. In the fifth B site, B(5) is bonded to one O(1), one O(11), one O(3), and one O(7) atom to form corner-sharing BO4 tetrahedra. In the sixth B site, B(6) is bonded to one O(12), one O(2), one O(4), and one O(8) atom to form corner-sharing BO4 tetrahedra. In the seventh B site, B(7) is bonded to one O(1), one O(13), one O(6), and one O(9) atom to form corner-sharing BO4 tetrahedra. In the eighth B site, B(8) is bonded to one O(10), one O(14), one O(2), and one O(5) atom to form corner-sharing BO4 tetrahedra. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one B(5), and one B(7) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one B(6), and one B(8) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one B(1), one B(3), and one B(5) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one B(2), one B(4), and one B(6) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one B(1), one B(4), and one B(8) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one B(2), one B(3), and one B(7) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(2), one B(1), and one B(5) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one B(2), and one B(6) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(2), one B(1), and one B(7) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(1), one B(2), and one B(8) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(1), one B(4), and one B(5) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(2), one B(3), and one B(6) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Fe(1), one B(3), and one B(7) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Fe(2), one B(4), and one B(8) atom. is represented by the CIF file [CIF]
data_FeB4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.233
_cell_length_b   6.387
_cell_length_c   6.403
_cell_angle_alpha   117.315
_cell_angle_beta   90.001
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   190.170
_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  0.500  0.295  0.705  1.0
  B  B1  1  1.000  0.295  0.705  1.0
  B  B2  1  0.500  0.705  0.295  1.0
  B  B3  1  0.000  0.705  0.295  1.0
  B  B4  1  0.750  0.083  0.320  1.0
  B  B5  1  0.250  0.681  0.918  1.0
  B  B6  1  0.250  0.917  0.680  1.0
  B  B7  1  0.750  0.319  0.082  1.0
  Fe  Fe8  1  0.250  0.222  0.222  1.0
  Fe  Fe9  1  0.750  0.778  0.778  1.0
  O  O10  1  0.250  0.909  0.908  1.0
  O  O11  1  0.750  0.091  0.092  1.0
  O  O12  1  0.250  0.191  0.756  1.0
  O  O13  1  0.750  0.244  0.809  1.0
  O  O14  1  0.750  0.809  0.244  1.0
  O  O15  1  0.250  0.756  0.191  1.0
  O  O16  1  0.523  0.191  0.452  1.0
  O  O17  1  0.477  0.549  0.810  1.0
  O  O18  1  0.977  0.191  0.452  1.0
  O  O19  1  0.023  0.549  0.810  1.0
  O  O20  1  0.477  0.809  0.548  1.0
  O  O21  1  0.523  0.452  0.190  1.0
  O  O22  1  0.023  0.809  0.548  1.0
  O  O23  1  0.977  0.451  0.190  1.0
[/CIF]
.
The material described by FeB4O7 crystallizes in the triclinic P-1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(11), one O(13), and one O(8) atom. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(12), one O(14), one O(2), one O(7), and one O(9) atom. There are eight inequivalent B sites. In the first B site, B(1) is bonded to one O(3), one O(5), one O(7), and one O(9) atom to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to one O(10), one O(4), one O(6), and one O(8) atom to form corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded to one O(12), one O(13), one O(3), and one O(6) atom to form corner-sharing BO4 tetrahedra. In the fourth B site, B(4) is bonded to one O(11), one O(14), one O(4), and one O(5) atom to form corner-sharing BO4 tetrahedra. In the fifth B site, B(5) is bonded to one O(1), one O(11), one O(3), and one O(7) atom to form corner-sharing BO4 tetrahedra. In the sixth B site, B(6) is bonded to one O(12), one O(2), one O(4), and one O(8) atom to form corner-sharing BO4 tetrahedra. In the seventh B site, B(7) is bonded to one O(1), one O(13), one O(6), and one O(9) atom to form corner-sharing BO4 tetrahedra. In the eighth B site, B(8) is bonded to one O(10), one O(14), one O(2), and one O(5) atom to form corner-sharing BO4 tetrahedra. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one B(5), and one B(7) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one B(6), and one B(8) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one B(1), one B(3), and one B(5) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one B(2), one B(4), and one B(6) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one B(1), one B(4), and one B(8) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one B(2), one B(3), and one B(7) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(2), one B(1), and one B(5) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one B(2), and one B(6) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(2), one B(1), and one B(7) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(1), one B(2), and one B(8) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(1), one B(4), and one B(5) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(2), one B(3), and one B(6) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Fe(1), one B(3), and one B(7) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Fe(2), one B(4), and one B(8) atom. is represented by the CIF file [CIF]
data_FeB4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.233
_cell_length_b   6.387
_cell_length_c   6.403
_cell_angle_alpha   117.315
_cell_angle_beta   90.001
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   190.170
_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  0.500  0.295  0.705  1.0
  B  B1  1  1.000  0.295  0.705  1.0
  B  B2  1  0.500  0.705  0.295  1.0
  B  B3  1  0.000  0.705  0.295  1.0
  B  B4  1  0.750  0.083  0.320  1.0
  B  B5  1  0.250  0.681  0.918  1.0
  B  B6  1  0.250  0.917  0.680  1.0
  B  B7  1  0.750  0.319  0.082  1.0
  Fe  Fe8  1  0.250  0.222  0.222  1.0
  Fe  Fe9  1  0.750  0.778  0.778  1.0
  O  O10  1  0.250  0.909  0.908  1.0
  O  O11  1  0.750  0.091  0.092  1.0
  O  O12  1  0.250  0.191  0.756  1.0
  O  O13  1  0.750  0.244  0.809  1.0
  O  O14  1  0.750  0.809  0.244  1.0
  O  O15  1  0.250  0.756  0.191  1.0
  O  O16  1  0.523  0.191  0.452  1.0
  O  O17  1  0.477  0.549  0.810  1.0
  O  O18  1  0.977  0.191  0.452  1.0
  O  O19  1  0.023  0.549  0.810  1.0
  O  O20  1  0.477  0.809  0.548  1.0
  O  O21  1  0.523  0.452  0.190  1.0
  O  O22  1  0.023  0.809  0.548  1.0
  O  O23  1  0.977  0.451  0.190  1.0
[/CIF]
.