The material described by Fe7P6(HO6)4 crystallizes in the triclinic P-1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(6), one O(9), and two equivalent O(12) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(10), one O(3), one O(4), one O(6), and one O(8) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 68°. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), one O(7), one O(8), and two equivalent O(11) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(10), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 29-57°. In the second P site, P(2) is bonded to one O(11), one O(12), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, and  a cornercorner with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 24-54°. In the third P site, P(3) is bonded to one O(6), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with two equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 42-59°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(1) and one O(8) atom. In the second H site, H(2) is bonded in a linear geometry to one O(5) and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one P(1), and one H(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Fe(4), one P(2), and one H(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(3) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Fe(2), one Fe(3), one P(3), and one H(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(1), one P(3), and one H(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to two equivalent Fe(3) and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(2) atom. is represented by the CIF file [CIF]
data_Fe7P6(HO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.675
_cell_length_b   8.108
_cell_length_c   9.583
_cell_angle_alpha   103.413
_cell_angle_beta   108.961
_cell_angle_gamma   101.627
_symmetry_Int_Tables_number   1
_cell_volume   455.001
_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  0.056  0.710  0.516  1.0
  Fe  Fe1  1  0.944  0.290  0.484  1.0
  Fe  Fe2  1  0.269  0.804  0.280  1.0
  Fe  Fe3  1  0.731  0.196  0.720  1.0
  Fe  Fe4  1  0.614  0.546  0.887  1.0
  Fe  Fe5  1  0.386  0.454  0.113  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  P  P7  1  0.593  0.779  0.633  1.0
  P  P8  1  0.407  0.221  0.367  1.0
  P  P9  1  0.912  0.415  0.171  1.0
  P  P10  1  0.088  0.585  0.829  1.0
  P  P11  1  0.778  0.854  0.226  1.0
  P  P12  1  0.222  0.146  0.774  1.0
  H  H13  1  0.661  0.734  0.421  1.0
  H  H14  1  0.178  0.879  0.805  1.0
  H  H15  1  0.822  0.121  0.195  1.0
  H  H16  1  0.339  0.266  0.579  1.0
  O  O17  1  0.741  0.739  0.532  1.0
  O  O18  1  0.259  0.261  0.468  1.0
  O  O19  1  0.550  0.633  0.701  1.0
  O  O20  1  0.450  0.367  0.299  1.0
  O  O21  1  0.382  0.792  0.511  1.0
  O  O22  1  0.618  0.208  0.489  1.0
  O  O23  1  0.880  0.463  0.835  1.0
  O  O24  1  0.120  0.537  0.165  1.0
  O  O25  1  0.898  0.216  0.104  1.0
  O  O26  1  0.014  0.170  0.659  1.0
  O  O27  1  0.986  0.830  0.341  1.0
  O  O28  1  0.225  0.188  0.940  1.0
  O  O29  1  0.775  0.812  0.060  1.0
  O  O30  1  0.569  0.753  0.246  1.0
  O  O31  1  0.431  0.247  0.754  1.0
  O  O32  1  0.790  0.059  0.275  1.0
  O  O33  1  0.210  0.941  0.725  1.0
  O  O34  1  0.274  0.039  0.236  1.0
  O  O35  1  0.726  0.961  0.764  1.0
  O  O36  1  0.303  0.549  0.922  1.0
  O  O37  1  0.697  0.451  0.078  1.0
  O  O38  1  0.064  0.546  0.656  1.0
  O  O39  1  0.936  0.454  0.344  1.0
  O  O40  1  0.102  0.784  0.896  1.0
[/CIF]
.
The material described by Fe7P6(HO6)4 crystallizes in the triclinic P-1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(6), one O(9), and two equivalent O(12) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(10), one O(3), one O(4), one O(6), and one O(8) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 68°. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), one O(7), one O(8), and two equivalent O(11) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(10), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 29-57°. In the second P site, P(2) is bonded to one O(11), one O(12), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, and  a cornercorner with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 24-54°. In the third P site, P(3) is bonded to one O(6), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with two equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 42-59°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(1) and one O(8) atom. In the second H site, H(2) is bonded in a linear geometry to one O(5) and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one P(1), and one H(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Fe(4), one P(2), and one H(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(3) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Fe(2), one Fe(3), one P(3), and one H(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(1), one P(3), and one H(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to two equivalent Fe(3) and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(2) atom. is represented by the CIF file [CIF]
data_Fe7P6(HO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.675
_cell_length_b   8.108
_cell_length_c   9.583
_cell_angle_alpha   103.413
_cell_angle_beta   108.961
_cell_angle_gamma   101.627
_symmetry_Int_Tables_number   1
_cell_volume   455.001
_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  0.056  0.710  0.516  1.0
  Fe  Fe1  1  0.944  0.290  0.484  1.0
  Fe  Fe2  1  0.269  0.804  0.280  1.0
  Fe  Fe3  1  0.731  0.196  0.720  1.0
  Fe  Fe4  1  0.614  0.546  0.887  1.0
  Fe  Fe5  1  0.386  0.454  0.113  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  P  P7  1  0.593  0.779  0.633  1.0
  P  P8  1  0.407  0.221  0.367  1.0
  P  P9  1  0.912  0.415  0.171  1.0
  P  P10  1  0.088  0.585  0.829  1.0
  P  P11  1  0.778  0.854  0.226  1.0
  P  P12  1  0.222  0.146  0.774  1.0
  H  H13  1  0.661  0.734  0.421  1.0
  H  H14  1  0.178  0.879  0.805  1.0
  H  H15  1  0.822  0.121  0.195  1.0
  H  H16  1  0.339  0.266  0.579  1.0
  O  O17  1  0.741  0.739  0.532  1.0
  O  O18  1  0.259  0.261  0.468  1.0
  O  O19  1  0.550  0.633  0.701  1.0
  O  O20  1  0.450  0.367  0.299  1.0
  O  O21  1  0.382  0.792  0.511  1.0
  O  O22  1  0.618  0.208  0.489  1.0
  O  O23  1  0.880  0.463  0.835  1.0
  O  O24  1  0.120  0.537  0.165  1.0
  O  O25  1  0.898  0.216  0.104  1.0
  O  O26  1  0.014  0.170  0.659  1.0
  O  O27  1  0.986  0.830  0.341  1.0
  O  O28  1  0.225  0.188  0.940  1.0
  O  O29  1  0.775  0.812  0.060  1.0
  O  O30  1  0.569  0.753  0.246  1.0
  O  O31  1  0.431  0.247  0.754  1.0
  O  O32  1  0.790  0.059  0.275  1.0
  O  O33  1  0.210  0.941  0.725  1.0
  O  O34  1  0.274  0.039  0.236  1.0
  O  O35  1  0.726  0.961  0.764  1.0
  O  O36  1  0.303  0.549  0.922  1.0
  O  O37  1  0.697  0.451  0.078  1.0
  O  O38  1  0.064  0.546  0.656  1.0
  O  O39  1  0.936  0.454  0.344  1.0
  O  O40  1  0.102  0.784  0.896  1.0
[/CIF]
.