The crystal structure described by Fe(PO3)3 crystallizes in the triclinic P-1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(13), one O(4), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(16), 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,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. In the second P site, P(2) is bonded to one O(15), one O(18), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-43°. In the third P site, P(3) is bonded to one O(1), one O(11), one O(14), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(17), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-48°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. In the sixth P site, P(6) is bonded to one O(10), one O(15), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-58°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(3) atom. In the second O site, O(2) is bonded in a single-bond geometry to one P(5) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one P(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(6) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(6) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Fe(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one P(3) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one P(2) and one P(6) atom. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one P(1) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one P(4) and one P(5) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one P(2) and one P(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.451
_cell_length_b   9.457
_cell_length_c   9.659
_cell_angle_alpha   104.517
_cell_angle_beta   109.541
_cell_angle_gamma   108.510
_symmetry_Int_Tables_number   1
_cell_volume   707.232
_cell_formula_units_Z   4
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  0.695  0.893  0.794  1.0
  Fe  Fe1  1  0.224  0.741  0.273  1.0
  Fe  Fe2  1  0.305  0.107  0.206  1.0
  Fe  Fe3  1  0.776  0.259  0.727  1.0
  P  P4  1  0.800  0.067  0.170  1.0
  P  P5  1  0.432  0.296  0.591  1.0
  P  P6  1  0.568  0.704  0.409  1.0
  P  P7  1  0.093  0.184  0.921  1.0
  P  P8  1  0.841  0.492  0.098  1.0
  P  P9  1  0.159  0.508  0.902  1.0
  P  P10  1  0.666  0.432  0.306  1.0
  P  P11  1  0.907  0.816  0.079  1.0
  P  P12  1  0.200  0.933  0.830  1.0
  P  P13  1  0.334  0.568  0.694  1.0
  P  P14  1  0.609  0.002  0.351  1.0
  P  P15  1  0.391  0.998  0.649  1.0
  O  O16  1  0.140  0.172  0.082  1.0
  O  O17  1  0.813  0.482  0.454  1.0
  O  O18  1  0.366  0.984  0.798  1.0
  O  O19  1  0.860  0.828  0.918  1.0
  O  O20  1  0.425  0.965  0.310  1.0
  O  O21  1  0.724  0.038  0.993  1.0
  O  O22  1  0.675  0.763  0.586  1.0
  O  O23  1  0.839  0.910  0.180  1.0
  O  O24  1  0.187  0.518  0.546  1.0
  O  O25  1  0.985  0.427  0.765  1.0
  O  O26  1  0.276  0.962  0.007  1.0
  O  O27  1  0.383  0.653  0.353  1.0
  O  O28  1  0.736  0.143  0.506  1.0
  O  O29  1  0.575  0.035  0.690  1.0
  O  O30  1  0.094  0.874  0.182  1.0
  O  O31  1  0.634  0.016  0.202  1.0
  O  O32  1  0.510  0.273  0.239  1.0
  O  O33  1  0.015  0.573  0.235  1.0
  O  O34  1  0.325  0.237  0.414  1.0
  O  O35  1  0.806  0.361  0.949  1.0
  O  O36  1  0.802  0.633  0.050  1.0
  O  O37  1  0.617  0.347  0.647  1.0
  O  O38  1  0.161  0.090  0.820  1.0
  O  O39  1  0.364  0.155  0.650  1.0
  O  O40  1  0.194  0.639  0.051  1.0
  O  O41  1  0.937  0.221  0.293  1.0
  O  O42  1  0.300  0.580  0.852  1.0
  O  O43  1  0.063  0.779  0.707  1.0
  O  O44  1  0.593  0.568  0.302  1.0
  O  O45  1  0.490  0.727  0.761  1.0
  O  O46  1  0.700  0.420  0.148  1.0
  O  O47  1  0.198  0.367  0.950  1.0
  O  O48  1  0.906  0.126  0.818  1.0
  O  O49  1  0.264  0.857  0.494  1.0
  O  O50  1  0.407  0.432  0.698  1.0
  O  O51  1  0.636  0.845  0.350  1.0
[/CIF]
.
The crystal structure described by Fe(PO3)3 crystallizes in the triclinic P-1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(13), one O(4), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(16), 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,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. In the second P site, P(2) is bonded to one O(15), one O(18), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-43°. In the third P site, P(3) is bonded to one O(1), one O(11), one O(14), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(17), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-48°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. In the sixth P site, P(6) is bonded to one O(10), one O(15), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-58°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(3) atom. In the second O site, O(2) is bonded in a single-bond geometry to one P(5) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one P(6) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(6) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(6) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Fe(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one P(3) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one P(2) and one P(6) atom. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one P(1) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one P(4) and one P(5) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one P(2) and one P(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.451
_cell_length_b   9.457
_cell_length_c   9.659
_cell_angle_alpha   104.517
_cell_angle_beta   109.541
_cell_angle_gamma   108.510
_symmetry_Int_Tables_number   1
_cell_volume   707.232
_cell_formula_units_Z   4
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  0.695  0.893  0.794  1.0
  Fe  Fe1  1  0.224  0.741  0.273  1.0
  Fe  Fe2  1  0.305  0.107  0.206  1.0
  Fe  Fe3  1  0.776  0.259  0.727  1.0
  P  P4  1  0.800  0.067  0.170  1.0
  P  P5  1  0.432  0.296  0.591  1.0
  P  P6  1  0.568  0.704  0.409  1.0
  P  P7  1  0.093  0.184  0.921  1.0
  P  P8  1  0.841  0.492  0.098  1.0
  P  P9  1  0.159  0.508  0.902  1.0
  P  P10  1  0.666  0.432  0.306  1.0
  P  P11  1  0.907  0.816  0.079  1.0
  P  P12  1  0.200  0.933  0.830  1.0
  P  P13  1  0.334  0.568  0.694  1.0
  P  P14  1  0.609  0.002  0.351  1.0
  P  P15  1  0.391  0.998  0.649  1.0
  O  O16  1  0.140  0.172  0.082  1.0
  O  O17  1  0.813  0.482  0.454  1.0
  O  O18  1  0.366  0.984  0.798  1.0
  O  O19  1  0.860  0.828  0.918  1.0
  O  O20  1  0.425  0.965  0.310  1.0
  O  O21  1  0.724  0.038  0.993  1.0
  O  O22  1  0.675  0.763  0.586  1.0
  O  O23  1  0.839  0.910  0.180  1.0
  O  O24  1  0.187  0.518  0.546  1.0
  O  O25  1  0.985  0.427  0.765  1.0
  O  O26  1  0.276  0.962  0.007  1.0
  O  O27  1  0.383  0.653  0.353  1.0
  O  O28  1  0.736  0.143  0.506  1.0
  O  O29  1  0.575  0.035  0.690  1.0
  O  O30  1  0.094  0.874  0.182  1.0
  O  O31  1  0.634  0.016  0.202  1.0
  O  O32  1  0.510  0.273  0.239  1.0
  O  O33  1  0.015  0.573  0.235  1.0
  O  O34  1  0.325  0.237  0.414  1.0
  O  O35  1  0.806  0.361  0.949  1.0
  O  O36  1  0.802  0.633  0.050  1.0
  O  O37  1  0.617  0.347  0.647  1.0
  O  O38  1  0.161  0.090  0.820  1.0
  O  O39  1  0.364  0.155  0.650  1.0
  O  O40  1  0.194  0.639  0.051  1.0
  O  O41  1  0.937  0.221  0.293  1.0
  O  O42  1  0.300  0.580  0.852  1.0
  O  O43  1  0.063  0.779  0.707  1.0
  O  O44  1  0.593  0.568  0.302  1.0
  O  O45  1  0.490  0.727  0.761  1.0
  O  O46  1  0.700  0.420  0.148  1.0
  O  O47  1  0.198  0.367  0.950  1.0
  O  O48  1  0.906  0.126  0.818  1.0
  O  O49  1  0.264  0.857  0.494  1.0
  O  O50  1  0.407  0.432  0.698  1.0
  O  O51  1  0.636  0.845  0.350  1.0
[/CIF]
.