The material described by Ba2Fe3(P2O9)2 crystallizes in the orthorhombic Pbca space group. Ba(1) is bonded in a 9-coordinate geometry to one O(3), one O(4), one O(5), one O(7), one O(8), two equivalent O(6), and two equivalent O(9) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with four equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-51°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(2) atom. In the second O site, O(5) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(2), and one P(1) atom. In the third O site, O(9) is bonded in a bent 150 degrees geometry to two equivalent Ba(1) atoms. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(2) atom. In the fifth O site, O(4) 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(6) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one P(1) atom. In the seventh O site, O(8) is bonded in a 2-coordinate geometry to one Ba(1), one Fe(2), and one P(2) atom. In the eighth O site, O(3) is bonded in a 2-coordinate geometry to one Ba(1), one Fe(1), and one P(1) atom. In the ninth O site, O(7) is bonded in a 2-coordinate geometry to one Ba(1), one Fe(2), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Fe3(P2O9)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.674
_cell_length_b   10.700
_cell_length_c   12.234
_cell_angle_alpha   115.933
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   785.693
_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  0.610  0.176  0.351  1.0
  Ba  Ba1  1  0.110  0.324  0.649  1.0
  Ba  Ba2  1  0.390  0.824  0.649  1.0
  Ba  Ba3  1  0.890  0.676  0.351  1.0
  Fe  Fe4  1  0.500  0.500  1.000  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.750  0.667  0.834  1.0
  Fe  Fe7  1  0.250  0.833  0.166  1.0
  Fe  Fe8  1  0.250  0.333  0.166  1.0
  Fe  Fe9  1  0.750  0.167  0.834  1.0
  O  O10  1  0.291  0.363  0.008  1.0
  O  O11  1  0.791  0.137  0.992  1.0
  O  O12  1  0.709  0.355  0.992  1.0
  O  O13  1  0.209  0.145  0.008  1.0
  O  O14  1  0.709  0.637  0.992  1.0
  O  O15  1  0.209  0.863  0.008  1.0
  O  O16  1  0.291  0.645  0.008  1.0
  O  O17  1  0.791  0.855  0.992  1.0
  O  O18  1  0.955  0.091  0.182  1.0
  O  O19  1  0.455  0.409  0.818  1.0
  O  O20  1  0.045  0.909  0.818  1.0
  O  O21  1  0.545  0.591  0.182  1.0
  O  O22  1  0.246  0.026  0.282  1.0
  O  O23  1  0.746  0.474  0.718  1.0
  O  O24  1  0.754  0.744  0.718  1.0
  O  O25  1  0.254  0.756  0.282  1.0
  O  O26  1  0.754  0.974  0.718  1.0
  O  O27  1  0.254  0.526  0.282  1.0
  O  O28  1  0.246  0.256  0.282  1.0
  O  O29  1  0.746  0.244  0.718  1.0
  O  O30  1  0.993  0.206  0.412  1.0
  O  O31  1  0.493  0.294  0.588  1.0
  O  O32  1  0.007  0.794  0.588  1.0
  O  O33  1  0.507  0.706  0.412  1.0
  O  O34  1  0.936  0.801  0.163  1.0
  O  O35  1  0.436  0.699  0.837  1.0
  O  O36  1  0.064  0.638  0.837  1.0
  O  O37  1  0.564  0.862  0.163  1.0
  O  O38  1  0.064  0.199  0.837  1.0
  O  O39  1  0.564  0.301  0.163  1.0
  O  O40  1  0.936  0.362  0.163  1.0
  O  O41  1  0.436  0.138  0.837  1.0
  O  O42  1  0.750  0.960  0.420  1.0
  O  O43  1  0.250  0.540  0.580  1.0
  O  O44  1  0.250  0.040  0.580  1.0
  O  O45  1  0.750  0.460  0.420  1.0
  P  P46  1  0.104  0.145  0.291  1.0
  P  P47  1  0.604  0.355  0.709  1.0
  P  P48  1  0.896  0.855  0.709  1.0
  P  P49  1  0.396  0.645  0.291  1.0
  P  P50  1  0.750  0.793  0.087  1.0
  P  P51  1  0.250  0.707  0.913  1.0
  P  P52  1  0.250  0.207  0.913  1.0
  P  P53  1  0.750  0.293  0.087  1.0
[/CIF]
.
The material described by Ba2Fe3(P2O9)2 crystallizes in the orthorhombic Pbca space group. Ba(1) is bonded in a 9-coordinate geometry to one O(3), one O(4), one O(5), one O(7), one O(8), two equivalent O(6), and two equivalent O(9) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with four equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-51°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(2) atom. In the second O site, O(5) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(2), and one P(1) atom. In the third O site, O(9) is bonded in a bent 150 degrees geometry to two equivalent Ba(1) atoms. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(2) atom. In the fifth O site, O(4) 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(6) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one P(1) atom. In the seventh O site, O(8) is bonded in a 2-coordinate geometry to one Ba(1), one Fe(2), and one P(2) atom. In the eighth O site, O(3) is bonded in a 2-coordinate geometry to one Ba(1), one Fe(1), and one P(1) atom. In the ninth O site, O(7) is bonded in a 2-coordinate geometry to one Ba(1), one Fe(2), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Fe3(P2O9)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.674
_cell_length_b   10.700
_cell_length_c   12.234
_cell_angle_alpha   115.933
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   785.693
_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  0.610  0.176  0.351  1.0
  Ba  Ba1  1  0.110  0.324  0.649  1.0
  Ba  Ba2  1  0.390  0.824  0.649  1.0
  Ba  Ba3  1  0.890  0.676  0.351  1.0
  Fe  Fe4  1  0.500  0.500  1.000  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.750  0.667  0.834  1.0
  Fe  Fe7  1  0.250  0.833  0.166  1.0
  Fe  Fe8  1  0.250  0.333  0.166  1.0
  Fe  Fe9  1  0.750  0.167  0.834  1.0
  O  O10  1  0.291  0.363  0.008  1.0
  O  O11  1  0.791  0.137  0.992  1.0
  O  O12  1  0.709  0.355  0.992  1.0
  O  O13  1  0.209  0.145  0.008  1.0
  O  O14  1  0.709  0.637  0.992  1.0
  O  O15  1  0.209  0.863  0.008  1.0
  O  O16  1  0.291  0.645  0.008  1.0
  O  O17  1  0.791  0.855  0.992  1.0
  O  O18  1  0.955  0.091  0.182  1.0
  O  O19  1  0.455  0.409  0.818  1.0
  O  O20  1  0.045  0.909  0.818  1.0
  O  O21  1  0.545  0.591  0.182  1.0
  O  O22  1  0.246  0.026  0.282  1.0
  O  O23  1  0.746  0.474  0.718  1.0
  O  O24  1  0.754  0.744  0.718  1.0
  O  O25  1  0.254  0.756  0.282  1.0
  O  O26  1  0.754  0.974  0.718  1.0
  O  O27  1  0.254  0.526  0.282  1.0
  O  O28  1  0.246  0.256  0.282  1.0
  O  O29  1  0.746  0.244  0.718  1.0
  O  O30  1  0.993  0.206  0.412  1.0
  O  O31  1  0.493  0.294  0.588  1.0
  O  O32  1  0.007  0.794  0.588  1.0
  O  O33  1  0.507  0.706  0.412  1.0
  O  O34  1  0.936  0.801  0.163  1.0
  O  O35  1  0.436  0.699  0.837  1.0
  O  O36  1  0.064  0.638  0.837  1.0
  O  O37  1  0.564  0.862  0.163  1.0
  O  O38  1  0.064  0.199  0.837  1.0
  O  O39  1  0.564  0.301  0.163  1.0
  O  O40  1  0.936  0.362  0.163  1.0
  O  O41  1  0.436  0.138  0.837  1.0
  O  O42  1  0.750  0.960  0.420  1.0
  O  O43  1  0.250  0.540  0.580  1.0
  O  O44  1  0.250  0.040  0.580  1.0
  O  O45  1  0.750  0.460  0.420  1.0
  P  P46  1  0.104  0.145  0.291  1.0
  P  P47  1  0.604  0.355  0.709  1.0
  P  P48  1  0.896  0.855  0.709  1.0
  P  P49  1  0.396  0.645  0.291  1.0
  P  P50  1  0.750  0.793  0.087  1.0
  P  P51  1  0.250  0.707  0.913  1.0
  P  P52  1  0.250  0.207  0.913  1.0
  P  P53  1  0.750  0.293  0.087  1.0
[/CIF]
.