The compound described by Ba2FeP4HO14 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one O(12), one O(6), one O(7), one O(8), and two equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(11), one O(5), one O(7), one O(8), and two equivalent O(2) atoms. Fe(1) is bonded to one O(10), one O(11), one O(12), one O(13), one O(14), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the second P site, P(2) is bonded to one O(10), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the third P site, P(3) is bonded to one O(1), one O(11), one O(13), and one O(3) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. In the fourth P site, P(4) is bonded to one O(12), one O(14), one O(2), 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 42-50°. H(1) is bonded in a single-bond geometry to one O(5) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one P(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one P(4) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one P(1), and one H(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ba(2), one Fe(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Fe(1) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(4) atom. is represented by the CIF file [CIF]
data_Ba2FeP4HO14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.943
_cell_length_b   7.707
_cell_length_c   8.977
_cell_angle_alpha   109.408
_cell_angle_beta   98.769
_cell_angle_gamma   103.434
_symmetry_Int_Tables_number   1
_cell_volume   303.734
_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
  Ba  Ba0  1  0.383  0.050  0.767  1.0
  Ba  Ba1  1  0.608  0.989  0.244  1.0
  Fe  Fe2  1  0.493  0.505  0.500  1.0
  P  P3  1  0.916  0.692  0.868  1.0
  P  P4  1  0.105  0.312  0.129  1.0
  P  P5  1  0.964  0.325  0.643  1.0
  P  P6  1  0.033  0.682  0.359  1.0
  H  H7  1  0.738  0.584  0.038  1.0
  O  O8  1  0.860  0.127  0.650  1.0
  O  O9  1  0.118  0.878  0.345  1.0
  O  O10  1  0.936  0.475  0.814  1.0
  O  O11  1  0.053  0.529  0.189  1.0
  O  O12  1  0.729  0.688  0.998  1.0
  O  O13  1  0.301  0.318  0.017  1.0
  O  O14  1  0.209  0.838  0.948  1.0
  O  O15  1  0.807  0.164  0.052  1.0
  O  O16  1  0.749  0.720  0.725  1.0
  O  O17  1  0.237  0.293  0.291  1.0
  O  O18  1  0.761  0.346  0.505  1.0
  O  O19  1  0.246  0.677  0.502  1.0
  O  O20  1  0.277  0.378  0.635  1.0
  O  O21  1  0.722  0.629  0.374  1.0
[/CIF]
.
The compound described by Ba2FeP4HO14 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one O(12), one O(6), one O(7), one O(8), and two equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(11), one O(5), one O(7), one O(8), and two equivalent O(2) atoms. Fe(1) is bonded to one O(10), one O(11), one O(12), one O(13), one O(14), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the second P site, P(2) is bonded to one O(10), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the third P site, P(3) is bonded to one O(1), one O(11), one O(13), and one O(3) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. In the fourth P site, P(4) is bonded to one O(12), one O(14), one O(2), 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 42-50°. H(1) is bonded in a single-bond geometry to one O(5) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one P(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one P(4) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(2), one P(1), and one H(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ba(2), one Fe(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Fe(1) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(4) atom. is represented by the CIF file [CIF]
data_Ba2FeP4HO14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.943
_cell_length_b   7.707
_cell_length_c   8.977
_cell_angle_alpha   109.408
_cell_angle_beta   98.769
_cell_angle_gamma   103.434
_symmetry_Int_Tables_number   1
_cell_volume   303.734
_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
  Ba  Ba0  1  0.383  0.050  0.767  1.0
  Ba  Ba1  1  0.608  0.989  0.244  1.0
  Fe  Fe2  1  0.493  0.505  0.500  1.0
  P  P3  1  0.916  0.692  0.868  1.0
  P  P4  1  0.105  0.312  0.129  1.0
  P  P5  1  0.964  0.325  0.643  1.0
  P  P6  1  0.033  0.682  0.359  1.0
  H  H7  1  0.738  0.584  0.038  1.0
  O  O8  1  0.860  0.127  0.650  1.0
  O  O9  1  0.118  0.878  0.345  1.0
  O  O10  1  0.936  0.475  0.814  1.0
  O  O11  1  0.053  0.529  0.189  1.0
  O  O12  1  0.729  0.688  0.998  1.0
  O  O13  1  0.301  0.318  0.017  1.0
  O  O14  1  0.209  0.838  0.948  1.0
  O  O15  1  0.807  0.164  0.052  1.0
  O  O16  1  0.749  0.720  0.725  1.0
  O  O17  1  0.237  0.293  0.291  1.0
  O  O18  1  0.761  0.346  0.505  1.0
  O  O19  1  0.246  0.677  0.502  1.0
  O  O20  1  0.277  0.378  0.635  1.0
  O  O21  1  0.722  0.629  0.374  1.0
[/CIF]
.