The compound described by BaFeBP2O9 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(4), one O(5), one O(6), one O(8), two equivalent O(1), two equivalent O(2), and two equivalent O(7) atoms. Fe(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share  a cornercorner with one B(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. B(1) is bonded to one O(3), one O(4), one O(8), and one O(9) atom to form BO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-60°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and  a cornercorner with one B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-48°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to two equivalent Ba(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one B(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(1), one B(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ba(1), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaFeBP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.355
_cell_length_b   8.174
_cell_length_c   8.236
_cell_angle_alpha   88.534
_cell_angle_beta   87.701
_cell_angle_gamma   80.021
_symmetry_Int_Tables_number   1
_cell_volume   354.673
_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
  Ba  Ba0  1  0.724  0.130  0.311  1.0
  Ba  Ba1  1  0.276  0.870  0.689  1.0
  Fe  Fe2  1  0.274  0.789  0.193  1.0
  Fe  Fe3  1  0.726  0.211  0.807  1.0
  B  B4  1  0.120  0.457  0.257  1.0
  B  B5  1  0.880  0.543  0.743  1.0
  P  P6  1  0.205  0.303  0.573  1.0
  P  P7  1  0.795  0.697  0.427  1.0
  P  P8  1  0.223  0.182  0.057  1.0
  P  P9  1  0.777  0.818  0.943  1.0
  O  O10  1  0.455  0.196  0.631  1.0
  O  O11  1  0.545  0.804  0.369  1.0
  O  O12  1  0.010  0.802  0.417  1.0
  O  O13  1  0.990  0.198  0.583  1.0
  O  O14  1  0.135  0.467  0.669  1.0
  O  O15  1  0.865  0.533  0.331  1.0
  O  O16  1  0.269  0.348  0.392  1.0
  O  O17  1  0.731  0.652  0.608  1.0
  O  O18  1  0.079  0.137  0.912  1.0
  O  O19  1  0.921  0.863  0.088  1.0
  O  O20  1  0.493  0.211  0.010  1.0
  O  O21  1  0.507  0.789  0.990  1.0
  O  O22  1  0.247  0.046  0.196  1.0
  O  O23  1  0.753  0.954  0.804  1.0
  O  O24  1  0.052  0.338  0.138  1.0
  O  O25  1  0.948  0.662  0.862  1.0
  O  O26  1  0.269  0.566  0.192  1.0
  O  O27  1  0.731  0.434  0.808  1.0
[/CIF]
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The compound described by BaFeBP2O9 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(4), one O(5), one O(6), one O(8), two equivalent O(1), two equivalent O(2), and two equivalent O(7) atoms. Fe(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share  a cornercorner with one B(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. B(1) is bonded to one O(3), one O(4), one O(8), and one O(9) atom to form BO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-60°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and  a cornercorner with one B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-48°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to two equivalent Ba(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one B(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(1), one B(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ba(1), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one B(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaFeBP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.355
_cell_length_b   8.174
_cell_length_c   8.236
_cell_angle_alpha   88.534
_cell_angle_beta   87.701
_cell_angle_gamma   80.021
_symmetry_Int_Tables_number   1
_cell_volume   354.673
_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
  Ba  Ba0  1  0.724  0.130  0.311  1.0
  Ba  Ba1  1  0.276  0.870  0.689  1.0
  Fe  Fe2  1  0.274  0.789  0.193  1.0
  Fe  Fe3  1  0.726  0.211  0.807  1.0
  B  B4  1  0.120  0.457  0.257  1.0
  B  B5  1  0.880  0.543  0.743  1.0
  P  P6  1  0.205  0.303  0.573  1.0
  P  P7  1  0.795  0.697  0.427  1.0
  P  P8  1  0.223  0.182  0.057  1.0
  P  P9  1  0.777  0.818  0.943  1.0
  O  O10  1  0.455  0.196  0.631  1.0
  O  O11  1  0.545  0.804  0.369  1.0
  O  O12  1  0.010  0.802  0.417  1.0
  O  O13  1  0.990  0.198  0.583  1.0
  O  O14  1  0.135  0.467  0.669  1.0
  O  O15  1  0.865  0.533  0.331  1.0
  O  O16  1  0.269  0.348  0.392  1.0
  O  O17  1  0.731  0.652  0.608  1.0
  O  O18  1  0.079  0.137  0.912  1.0
  O  O19  1  0.921  0.863  0.088  1.0
  O  O20  1  0.493  0.211  0.010  1.0
  O  O21  1  0.507  0.789  0.990  1.0
  O  O22  1  0.247  0.046  0.196  1.0
  O  O23  1  0.753  0.954  0.804  1.0
  O  O24  1  0.052  0.338  0.138  1.0
  O  O25  1  0.948  0.662  0.862  1.0
  O  O26  1  0.269  0.566  0.192  1.0
  O  O27  1  0.731  0.434  0.808  1.0
[/CIF]
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