The compound described by BaFeP3H2O11 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(13), one O(15), one O(16), one O(17), one O(18), one O(19), one O(21), and one O(4) atom. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(14), one O(15), one O(16), one O(17), one O(18), one O(2), one O(20), one O(22), one O(3), and one O(9) atom. 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(2), 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(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(15), one O(16), one O(19), one O(20), one O(3), and one O(4) 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(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(19), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-44°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(20), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-41°. In the third P site, P(3) is bonded to one O(11), one O(21), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the fourth P site, P(4) is bonded to one O(12), one O(22), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the fifth P site, P(5) is bonded to one O(1), one O(15), one O(17), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the sixth P site, P(6) is bonded to one O(16), one O(18), one O(2), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-53°. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(13) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(14) atom. In the third H site, H(3) is bonded in a linear geometry to one O(10) and one O(9) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(21) and one O(22) atom. There are twenty-two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Fe(1), and one P(5) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(2), one Fe(1), and one P(6) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ba(2), one Fe(2), and one P(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(1), one Fe(2), and one P(4) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a linear 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(3) and one P(5) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one P(4) and one P(6) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one P(1), and one H(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one P(2), and one H(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Fe(1) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Ba(1), one P(1), and one H(1) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one Ba(2), one P(2), and one H(2) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one Fe(2), and one P(5) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one Fe(2), and one P(6) atom. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(6) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(2), and one P(1) atom. In the twentieth O site, O(20) is bonded in a 2-coordinate geometry to one Ba(2), one Fe(2), and one P(2) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one P(3), and one H(4) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one P(4), and one H(4) atom. is represented by the CIF file [CIF]
data_BaFeP3H2O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.974
_cell_length_b   7.786
_cell_length_c   8.838
_cell_angle_alpha   107.160
_cell_angle_beta   101.637
_cell_angle_gamma   95.601
_symmetry_Int_Tables_number   1
_cell_volume   442.777
_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  0.330  0.169  0.838  1.0
  Ba  Ba1  1  0.668  0.830  0.156  1.0
  Fe  Fe2  1  0.494  0.498  0.495  1.0
  Fe  Fe3  1  0.003  0.501  0.004  1.0
  P  P4  1  0.779  0.203  0.627  1.0
  P  P5  1  0.216  0.803  0.376  1.0
  P  P6  1  0.898  0.739  0.768  1.0
  P  P7  1  0.095  0.250  0.224  1.0
  P  P8  1  0.290  0.644  0.802  1.0
  P  P9  1  0.708  0.354  0.195  1.0
  H  H10  1  0.652  0.948  0.662  1.0
  H  H11  1  0.347  0.051  0.335  1.0
  H  H12  1  0.982  0.013  0.500  1.0
  H  H13  1  0.995  0.994  0.983  1.0
  O  O14  1  0.374  0.497  0.689  1.0
  O  O15  1  0.624  0.501  0.309  1.0
  O  O16  1  0.852  0.659  0.898  1.0
  O  O17  1  0.147  0.334  0.097  1.0
  O  O18  1  0.662  0.331  0.565  1.0
  O  O19  1  0.332  0.672  0.438  1.0
  O  O20  1  0.067  0.643  0.695  1.0
  O  O21  1  0.931  0.355  0.301  1.0
  O  O22  1  0.846  0.071  0.483  1.0
  O  O23  1  0.144  0.935  0.512  1.0
  O  O24  1  0.719  0.721  0.631  1.0
  O  O25  1  0.276  0.273  0.362  1.0
  O  O26  1  0.625  0.075  0.679  1.0
  O  O27  1  0.374  0.924  0.321  1.0
  O  O28  1  0.261  0.584  0.950  1.0
  O  O29  1  0.739  0.416  0.048  1.0
  O  O30  1  0.410  0.834  0.860  1.0
  O  O31  1  0.586  0.165  0.136  1.0
  O  O32  1  0.955  0.296  0.774  1.0
  O  O33  1  0.046  0.703  0.224  1.0
  O  O34  1  0.991  0.945  0.850  1.0
  O  O35  1  1.000  0.049  0.140  1.0
[/CIF]
.
The compound described by BaFeP3H2O11 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(13), one O(15), one O(16), one O(17), one O(18), one O(19), one O(21), and one O(4) atom. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(14), one O(15), one O(16), one O(17), one O(18), one O(2), one O(20), one O(22), one O(3), and one O(9) atom. 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(2), 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(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(15), one O(16), one O(19), one O(20), one O(3), and one O(4) 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(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(19), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-44°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(20), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-41°. In the third P site, P(3) is bonded to one O(11), one O(21), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the fourth P site, P(4) is bonded to one O(12), one O(22), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the fifth P site, P(5) is bonded to one O(1), one O(15), one O(17), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the sixth P site, P(6) is bonded to one O(16), one O(18), one O(2), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-53°. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(13) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(14) atom. In the third H site, H(3) is bonded in a linear geometry to one O(10) and one O(9) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(21) and one O(22) atom. There are twenty-two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Fe(1), and one P(5) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(2), one Fe(1), and one P(6) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ba(2), one Fe(2), and one P(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(1), one Fe(2), and one P(4) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a linear 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(3) and one P(5) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one P(4) and one P(6) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one P(1), and one H(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one P(2), and one H(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Fe(1) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Ba(1), one P(1), and one H(1) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one Ba(2), one P(2), and one H(2) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one Fe(2), and one P(5) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ba(2), one Fe(2), and one P(6) atom. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(6) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(2), and one P(1) atom. In the twentieth O site, O(20) is bonded in a 2-coordinate geometry to one Ba(2), one Fe(2), and one P(2) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one P(3), and one H(4) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one P(4), and one H(4) atom. is represented by the CIF file [CIF]
data_BaFeP3H2O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.974
_cell_length_b   7.786
_cell_length_c   8.838
_cell_angle_alpha   107.160
_cell_angle_beta   101.637
_cell_angle_gamma   95.601
_symmetry_Int_Tables_number   1
_cell_volume   442.777
_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  0.330  0.169  0.838  1.0
  Ba  Ba1  1  0.668  0.830  0.156  1.0
  Fe  Fe2  1  0.494  0.498  0.495  1.0
  Fe  Fe3  1  0.003  0.501  0.004  1.0
  P  P4  1  0.779  0.203  0.627  1.0
  P  P5  1  0.216  0.803  0.376  1.0
  P  P6  1  0.898  0.739  0.768  1.0
  P  P7  1  0.095  0.250  0.224  1.0
  P  P8  1  0.290  0.644  0.802  1.0
  P  P9  1  0.708  0.354  0.195  1.0
  H  H10  1  0.652  0.948  0.662  1.0
  H  H11  1  0.347  0.051  0.335  1.0
  H  H12  1  0.982  0.013  0.500  1.0
  H  H13  1  0.995  0.994  0.983  1.0
  O  O14  1  0.374  0.497  0.689  1.0
  O  O15  1  0.624  0.501  0.309  1.0
  O  O16  1  0.852  0.659  0.898  1.0
  O  O17  1  0.147  0.334  0.097  1.0
  O  O18  1  0.662  0.331  0.565  1.0
  O  O19  1  0.332  0.672  0.438  1.0
  O  O20  1  0.067  0.643  0.695  1.0
  O  O21  1  0.931  0.355  0.301  1.0
  O  O22  1  0.846  0.071  0.483  1.0
  O  O23  1  0.144  0.935  0.512  1.0
  O  O24  1  0.719  0.721  0.631  1.0
  O  O25  1  0.276  0.273  0.362  1.0
  O  O26  1  0.625  0.075  0.679  1.0
  O  O27  1  0.374  0.924  0.321  1.0
  O  O28  1  0.261  0.584  0.950  1.0
  O  O29  1  0.739  0.416  0.048  1.0
  O  O30  1  0.410  0.834  0.860  1.0
  O  O31  1  0.586  0.165  0.136  1.0
  O  O32  1  0.955  0.296  0.774  1.0
  O  O33  1  0.046  0.703  0.224  1.0
  O  O34  1  0.991  0.945  0.850  1.0
  O  O35  1  1.000  0.049  0.140  1.0
[/CIF]
.