The material structure described by BaFePHO5 crystallizes in the orthorhombic P2_12_12_1 space group. Ba(1) is bonded in a 12-coordinate geometry to two equivalent H(1), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted FeO5 trigonal bipyramids that share corners with four equivalent P(1)O4 tetrahedra. 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 four equivalent Fe(1)O5 trigonal bipyramids. H(1) is bonded in a single-bond geometry to two equivalent Ba(1) and one O(5) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 1-coordinate geometry to two equivalent Ba(1), one Fe(1), and one H(1) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Fe(1), and one P(1) atom. In the third O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Fe(1), and one P(1) atom. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Fe(1), and one P(1) atom. In the fifth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Ba(1), one Fe(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaFePHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.105
_cell_length_b   8.951
_cell_length_c   10.087
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   460.972
_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
  Ba  Ba0  1  0.965  0.266  0.718  1.0
  Ba  Ba1  1  0.465  0.234  0.282  1.0
  Ba  Ba2  1  0.535  0.734  0.218  1.0
  Ba  Ba3  1  0.035  0.766  0.782  1.0
  Fe  Fe4  1  0.973  0.036  0.078  1.0
  Fe  Fe5  1  0.472  0.464  0.922  1.0
  Fe  Fe6  1  0.527  0.964  0.578  1.0
  Fe  Fe7  1  0.028  0.536  0.422  1.0
  P  P8  1  0.477  0.078  0.904  1.0
  P  P9  1  0.977  0.422  0.096  1.0
  P  P10  1  0.023  0.922  0.404  1.0
  P  P11  1  0.523  0.578  0.596  1.0
  H  H12  1  0.360  0.240  0.541  1.0
  H  H13  1  0.860  0.260  0.459  1.0
  H  H14  1  0.140  0.760  0.041  1.0
  H  H15  1  0.640  0.740  0.959  1.0
  O  O16  1  0.042  0.253  0.120  1.0
  O  O17  1  0.542  0.247  0.880  1.0
  O  O18  1  0.458  0.747  0.620  1.0
  O  O19  1  0.958  0.753  0.380  1.0
  O  O20  1  0.554  0.036  0.050  1.0
  O  O21  1  0.054  0.464  0.950  1.0
  O  O22  1  0.946  0.964  0.550  1.0
  O  O23  1  0.446  0.536  0.450  1.0
  O  O24  1  0.177  0.054  0.887  1.0
  O  O25  1  0.677  0.446  0.113  1.0
  O  O26  1  0.323  0.946  0.387  1.0
  O  O27  1  0.823  0.554  0.613  1.0
  O  O28  1  0.871  0.014  0.299  1.0
  O  O29  1  0.371  0.486  0.701  1.0
  O  O30  1  0.629  0.986  0.799  1.0
  O  O31  1  0.129  0.514  0.201  1.0
  O  O32  1  0.524  0.187  0.559  1.0
  O  O33  1  0.024  0.313  0.441  1.0
  O  O34  1  0.976  0.813  0.059  1.0
  O  O35  1  0.476  0.687  0.941  1.0
[/CIF]
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The material structure described by BaFePHO5 crystallizes in the orthorhombic P2_12_12_1 space group. Ba(1) is bonded in a 12-coordinate geometry to two equivalent H(1), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted FeO5 trigonal bipyramids that share corners with four equivalent P(1)O4 tetrahedra. 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 four equivalent Fe(1)O5 trigonal bipyramids. H(1) is bonded in a single-bond geometry to two equivalent Ba(1) and one O(5) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 1-coordinate geometry to two equivalent Ba(1), one Fe(1), and one H(1) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Fe(1), and one P(1) atom. In the third O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Fe(1), and one P(1) atom. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Fe(1), and one P(1) atom. In the fifth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Ba(1), one Fe(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaFePHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.105
_cell_length_b   8.951
_cell_length_c   10.087
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   460.972
_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
  Ba  Ba0  1  0.965  0.266  0.718  1.0
  Ba  Ba1  1  0.465  0.234  0.282  1.0
  Ba  Ba2  1  0.535  0.734  0.218  1.0
  Ba  Ba3  1  0.035  0.766  0.782  1.0
  Fe  Fe4  1  0.973  0.036  0.078  1.0
  Fe  Fe5  1  0.472  0.464  0.922  1.0
  Fe  Fe6  1  0.527  0.964  0.578  1.0
  Fe  Fe7  1  0.028  0.536  0.422  1.0
  P  P8  1  0.477  0.078  0.904  1.0
  P  P9  1  0.977  0.422  0.096  1.0
  P  P10  1  0.023  0.922  0.404  1.0
  P  P11  1  0.523  0.578  0.596  1.0
  H  H12  1  0.360  0.240  0.541  1.0
  H  H13  1  0.860  0.260  0.459  1.0
  H  H14  1  0.140  0.760  0.041  1.0
  H  H15  1  0.640  0.740  0.959  1.0
  O  O16  1  0.042  0.253  0.120  1.0
  O  O17  1  0.542  0.247  0.880  1.0
  O  O18  1  0.458  0.747  0.620  1.0
  O  O19  1  0.958  0.753  0.380  1.0
  O  O20  1  0.554  0.036  0.050  1.0
  O  O21  1  0.054  0.464  0.950  1.0
  O  O22  1  0.946  0.964  0.550  1.0
  O  O23  1  0.446  0.536  0.450  1.0
  O  O24  1  0.177  0.054  0.887  1.0
  O  O25  1  0.677  0.446  0.113  1.0
  O  O26  1  0.323  0.946  0.387  1.0
  O  O27  1  0.823  0.554  0.613  1.0
  O  O28  1  0.871  0.014  0.299  1.0
  O  O29  1  0.371  0.486  0.701  1.0
  O  O30  1  0.629  0.986  0.799  1.0
  O  O31  1  0.129  0.514  0.201  1.0
  O  O32  1  0.524  0.187  0.559  1.0
  O  O33  1  0.024  0.313  0.441  1.0
  O  O34  1  0.976  0.813  0.059  1.0
  O  O35  1  0.476  0.687  0.941  1.0
[/CIF]
.