The material structure described by FeP3O11 crystallizes in the monoclinic C2/c space group. Fe(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) 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(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-49°. In the second P site, P(2) is bonded to two equivalent O(1) and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the second O site, O(6) is bonded in a water-like geometry to two equivalent O(3) atoms. In the third O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(3) is bonded in a distorted single-bond geometry to one P(1) and one O(6) atom. In the sixth O site, O(4) is bonded in a distorted linear geometry to one Fe(1) and one P(1) atom. is represented by the CIF file [CIF]
data_FeP3O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.302
_cell_length_b   7.302
_cell_length_c   9.429
_cell_angle_alpha   73.645
_cell_angle_beta   73.645
_cell_angle_gamma   66.120
_symmetry_Int_Tables_number   1
_cell_volume   433.014
_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
  Fe  Fe0  1  0.000  0.500  0.500  1.0
  Fe  Fe1  1  0.500  0.000  0.000  1.0
  P  P2  1  0.246  0.089  0.716  1.0
  P  P3  1  0.911  0.754  0.784  1.0
  P  P4  1  0.754  0.911  0.284  1.0
  P  P5  1  0.089  0.246  0.216  1.0
  P  P6  1  0.818  0.182  0.750  1.0
  P  P7  1  0.182  0.818  0.250  1.0
  O  O8  1  0.019  0.131  0.817  1.0
  O  O9  1  0.869  0.981  0.683  1.0
  O  O10  1  0.981  0.869  0.183  1.0
  O  O11  1  0.131  0.019  0.317  1.0
  O  O12  1  0.240  0.257  0.579  1.0
  O  O13  1  0.743  0.760  0.921  1.0
  O  O14  1  0.760  0.743  0.421  1.0
  O  O15  1  0.257  0.240  0.079  1.0
  O  O16  1  0.287  0.893  0.643  1.0
  O  O17  1  0.107  0.713  0.857  1.0
  O  O18  1  0.713  0.107  0.357  1.0
  O  O19  1  0.893  0.287  0.143  1.0
  O  O20  1  0.388  0.041  0.818  1.0
  O  O21  1  0.959  0.612  0.682  1.0
  O  O22  1  0.612  0.959  0.182  1.0
  O  O23  1  0.041  0.388  0.318  1.0
  O  O24  1  0.804  0.355  0.618  1.0
  O  O25  1  0.645  0.196  0.882  1.0
  O  O26  1  0.196  0.645  0.382  1.0
  O  O27  1  0.355  0.804  0.118  1.0
  O  O28  1  0.301  0.699  0.750  1.0
  O  O29  1  0.699  0.301  0.250  1.0
[/CIF]
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The material structure described by FeP3O11 crystallizes in the monoclinic C2/c space group. Fe(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) 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(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-49°. In the second P site, P(2) is bonded to two equivalent O(1) and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the second O site, O(6) is bonded in a water-like geometry to two equivalent O(3) atoms. In the third O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(3) is bonded in a distorted single-bond geometry to one P(1) and one O(6) atom. In the sixth O site, O(4) is bonded in a distorted linear geometry to one Fe(1) and one P(1) atom. is represented by the CIF file [CIF]
data_FeP3O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.302
_cell_length_b   7.302
_cell_length_c   9.429
_cell_angle_alpha   73.645
_cell_angle_beta   73.645
_cell_angle_gamma   66.120
_symmetry_Int_Tables_number   1
_cell_volume   433.014
_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
  Fe  Fe0  1  0.000  0.500  0.500  1.0
  Fe  Fe1  1  0.500  0.000  0.000  1.0
  P  P2  1  0.246  0.089  0.716  1.0
  P  P3  1  0.911  0.754  0.784  1.0
  P  P4  1  0.754  0.911  0.284  1.0
  P  P5  1  0.089  0.246  0.216  1.0
  P  P6  1  0.818  0.182  0.750  1.0
  P  P7  1  0.182  0.818  0.250  1.0
  O  O8  1  0.019  0.131  0.817  1.0
  O  O9  1  0.869  0.981  0.683  1.0
  O  O10  1  0.981  0.869  0.183  1.0
  O  O11  1  0.131  0.019  0.317  1.0
  O  O12  1  0.240  0.257  0.579  1.0
  O  O13  1  0.743  0.760  0.921  1.0
  O  O14  1  0.760  0.743  0.421  1.0
  O  O15  1  0.257  0.240  0.079  1.0
  O  O16  1  0.287  0.893  0.643  1.0
  O  O17  1  0.107  0.713  0.857  1.0
  O  O18  1  0.713  0.107  0.357  1.0
  O  O19  1  0.893  0.287  0.143  1.0
  O  O20  1  0.388  0.041  0.818  1.0
  O  O21  1  0.959  0.612  0.682  1.0
  O  O22  1  0.612  0.959  0.182  1.0
  O  O23  1  0.041  0.388  0.318  1.0
  O  O24  1  0.804  0.355  0.618  1.0
  O  O25  1  0.645  0.196  0.882  1.0
  O  O26  1  0.196  0.645  0.382  1.0
  O  O27  1  0.355  0.804  0.118  1.0
  O  O28  1  0.301  0.699  0.750  1.0
  O  O29  1  0.699  0.301  0.250  1.0
[/CIF]
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