The material structure described by Fe2P2O7 crystallizes in the triclinic P1 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(3), one O(5), one O(6), and one O(7) atom. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom. 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 corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form corner-sharing PO4 tetrahedra. There are seven 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(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Fe(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(2) atom. is represented by the CIF file [CIF]
data_Fe2P2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.582
_cell_length_b   5.298
_cell_length_c   5.630
_cell_angle_alpha   103.462
_cell_angle_beta   98.572
_cell_angle_gamma   99.317
_symmetry_Int_Tables_number   1
_cell_volume   128.668
_cell_formula_units_Z   1
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
  Fe  Fe0  1  0.505  0.256  0.708  1.0
  Fe  Fe1  1  0.545  0.606  0.303  1.0
  O  O2  1  0.240  0.309  0.372  1.0
  O  O3  1  0.760  0.982  0.352  1.0
  O  O4  1  0.750  0.309  0.084  1.0
  O  O5  1  0.035  0.946  0.989  1.0
  O  O6  1  0.304  0.559  0.925  1.0
  O  O7  1  0.306  0.865  0.636  1.0
  O  O8  1  0.817  0.549  0.634  1.0
  P  P9  1  0.939  0.143  0.210  1.0
  P  P10  1  0.121  0.719  0.787  1.0
[/CIF]
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The material structure described by Fe2P2O7 crystallizes in the triclinic P1 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(3), one O(5), one O(6), and one O(7) atom. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom. 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 corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form corner-sharing PO4 tetrahedra. There are seven 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(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Fe(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(2) atom. is represented by the CIF file [CIF]
data_Fe2P2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.582
_cell_length_b   5.298
_cell_length_c   5.630
_cell_angle_alpha   103.462
_cell_angle_beta   98.572
_cell_angle_gamma   99.317
_symmetry_Int_Tables_number   1
_cell_volume   128.668
_cell_formula_units_Z   1
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
  Fe  Fe0  1  0.505  0.256  0.708  1.0
  Fe  Fe1  1  0.545  0.606  0.303  1.0
  O  O2  1  0.240  0.309  0.372  1.0
  O  O3  1  0.760  0.982  0.352  1.0
  O  O4  1  0.750  0.309  0.084  1.0
  O  O5  1  0.035  0.946  0.989  1.0
  O  O6  1  0.304  0.559  0.925  1.0
  O  O7  1  0.306  0.865  0.636  1.0
  O  O8  1  0.817  0.549  0.634  1.0
  P  P9  1  0.939  0.143  0.210  1.0
  P  P10  1  0.121  0.719  0.787  1.0
[/CIF]
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