The material structure described by BaFe2(P2O7)2 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-47°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-49°. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the second O site, O(5) is bonded in a bent 120 degrees geometry to one Ba(1), one P(1), and one P(2) atom. In the third O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Fe(2), and one P(2) atom. In the fourth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Fe(2), and one P(1) atom. In the fifth O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Fe(2), and one P(1) atom. In the sixth O site, O(2) 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(3) is bonded in a 2-coordinate geometry to one Ba(1), one Fe(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaFe2(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.555
_cell_length_b   7.555
_cell_length_c   9.853
_cell_angle_alpha   80.636
_cell_angle_beta   80.636
_cell_angle_gamma   89.395
_symmetry_Int_Tables_number   1
_cell_volume   547.379
_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  0.000  0.500  0.500  1.0
  Ba  Ba1  1  0.500  0.000  0.000  1.0
  Fe  Fe2  1  0.953  0.047  0.250  1.0
  Fe  Fe3  1  0.047  0.953  0.750  1.0
  Fe  Fe4  1  0.500  0.500  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  P  P6  1  0.238  0.324  0.798  1.0
  P  P7  1  0.762  0.676  0.202  1.0
  P  P8  1  0.676  0.762  0.702  1.0
  P  P9  1  0.129  0.750  0.056  1.0
  P  P10  1  0.324  0.238  0.298  1.0
  P  P11  1  0.250  0.871  0.444  1.0
  P  P12  1  0.750  0.129  0.556  1.0
  P  P13  1  0.871  0.250  0.944  1.0
  O  O14  1  0.290  0.453  0.661  1.0
  O  O15  1  0.453  0.290  0.161  1.0
  O  O16  1  0.068  0.866  0.393  1.0
  O  O17  1  0.876  0.762  0.714  1.0
  O  O18  1  0.101  0.769  0.905  1.0
  O  O19  1  0.029  0.375  0.844  1.0
  O  O20  1  0.866  0.068  0.893  1.0
  O  O21  1  0.650  0.301  0.581  1.0
  O  O22  1  0.899  0.231  0.095  1.0
  O  O23  1  0.547  0.710  0.839  1.0
  O  O24  1  0.932  0.134  0.607  1.0
  O  O25  1  0.657  0.647  0.087  1.0
  O  O26  1  0.972  0.625  0.156  1.0
  O  O27  1  0.762  0.876  0.214  1.0
  O  O28  1  0.769  0.101  0.405  1.0
  O  O29  1  0.375  0.029  0.344  1.0
  O  O30  1  0.350  0.699  0.419  1.0
  O  O31  1  0.134  0.932  0.107  1.0
  O  O32  1  0.699  0.350  0.919  1.0
  O  O33  1  0.647  0.657  0.587  1.0
  O  O34  1  0.124  0.238  0.286  1.0
  O  O35  1  0.231  0.899  0.595  1.0
  O  O36  1  0.353  0.343  0.413  1.0
  O  O37  1  0.710  0.547  0.339  1.0
  O  O38  1  0.625  0.972  0.656  1.0
  O  O39  1  0.301  0.650  0.081  1.0
  O  O40  1  0.238  0.124  0.786  1.0
  O  O41  1  0.343  0.353  0.913  1.0
[/CIF]
.
The material structure described by BaFe2(P2O7)2 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-47°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-49°. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the second O site, O(5) is bonded in a bent 120 degrees geometry to one Ba(1), one P(1), and one P(2) atom. In the third O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Fe(2), and one P(2) atom. In the fourth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Fe(2), and one P(1) atom. In the fifth O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Fe(2), and one P(1) atom. In the sixth O site, O(2) 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(3) is bonded in a 2-coordinate geometry to one Ba(1), one Fe(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaFe2(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.555
_cell_length_b   7.555
_cell_length_c   9.853
_cell_angle_alpha   80.636
_cell_angle_beta   80.636
_cell_angle_gamma   89.395
_symmetry_Int_Tables_number   1
_cell_volume   547.379
_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  0.000  0.500  0.500  1.0
  Ba  Ba1  1  0.500  0.000  0.000  1.0
  Fe  Fe2  1  0.953  0.047  0.250  1.0
  Fe  Fe3  1  0.047  0.953  0.750  1.0
  Fe  Fe4  1  0.500  0.500  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  P  P6  1  0.238  0.324  0.798  1.0
  P  P7  1  0.762  0.676  0.202  1.0
  P  P8  1  0.676  0.762  0.702  1.0
  P  P9  1  0.129  0.750  0.056  1.0
  P  P10  1  0.324  0.238  0.298  1.0
  P  P11  1  0.250  0.871  0.444  1.0
  P  P12  1  0.750  0.129  0.556  1.0
  P  P13  1  0.871  0.250  0.944  1.0
  O  O14  1  0.290  0.453  0.661  1.0
  O  O15  1  0.453  0.290  0.161  1.0
  O  O16  1  0.068  0.866  0.393  1.0
  O  O17  1  0.876  0.762  0.714  1.0
  O  O18  1  0.101  0.769  0.905  1.0
  O  O19  1  0.029  0.375  0.844  1.0
  O  O20  1  0.866  0.068  0.893  1.0
  O  O21  1  0.650  0.301  0.581  1.0
  O  O22  1  0.899  0.231  0.095  1.0
  O  O23  1  0.547  0.710  0.839  1.0
  O  O24  1  0.932  0.134  0.607  1.0
  O  O25  1  0.657  0.647  0.087  1.0
  O  O26  1  0.972  0.625  0.156  1.0
  O  O27  1  0.762  0.876  0.214  1.0
  O  O28  1  0.769  0.101  0.405  1.0
  O  O29  1  0.375  0.029  0.344  1.0
  O  O30  1  0.350  0.699  0.419  1.0
  O  O31  1  0.134  0.932  0.107  1.0
  O  O32  1  0.699  0.350  0.919  1.0
  O  O33  1  0.647  0.657  0.587  1.0
  O  O34  1  0.124  0.238  0.286  1.0
  O  O35  1  0.231  0.899  0.595  1.0
  O  O36  1  0.353  0.343  0.413  1.0
  O  O37  1  0.710  0.547  0.339  1.0
  O  O38  1  0.625  0.972  0.656  1.0
  O  O39  1  0.301  0.650  0.081  1.0
  O  O40  1  0.238  0.124  0.786  1.0
  O  O41  1  0.343  0.353  0.913  1.0
[/CIF]
.