The compound described by Ba4P3HF24 crystallizes in the triclinic P-1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to one F(1), one F(3), and two equivalent F(2) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one F(1), one F(10), one F(11), one F(2), one F(5), one F(7), one F(8), two equivalent F(12), and two equivalent F(3) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in an octahedral geometry to one F(4), one F(5), one F(6), one F(7), one F(8), and one F(9) atom. In the second P site, P(2) is bonded in an octahedral geometry to two equivalent F(10), two equivalent F(11), and two equivalent F(12) atoms. H(1) is bonded in a linear geometry to two equivalent F(1) atoms. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one H(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Ba(2) and two equivalent Ba(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Ba(1) and two equivalent Ba(2) atoms. In the fourth F site, F(4) is bonded in a single-bond geometry to one P(1) atom. In the fifth F site, F(5) is bonded in a single-bond geometry to one Ba(2) and one P(1) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one P(1) atom. In the seventh F site, F(7) is bonded in a single-bond geometry to one Ba(2) and one P(1) atom. In the eighth F site, F(8) is bonded in a distorted single-bond geometry to one Ba(2) and one P(1) atom. In the ninth F site, F(9) is bonded in a single-bond geometry to one P(1) atom. In the tenth F site, F(10) is bonded in a single-bond geometry to one Ba(2) and one P(2) atom. In the eleventh F site, F(11) is bonded in a single-bond geometry to one Ba(2) and one P(2) atom. In the twelfth F site, F(12) is bonded in a single-bond geometry to two equivalent Ba(2) and one P(2) atom. is represented by the CIF card [CIF]
data_Ba4P3HF24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.803
_cell_length_b   9.303
_cell_length_c   11.876
_cell_angle_alpha   67.518
_cell_angle_beta   85.005
_cell_angle_gamma   78.959
_symmetry_Int_Tables_number   1
_cell_volume   481.257
_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  0.618  0.558  0.246  1.0
  Ba  Ba1  1  0.382  0.442  0.754  1.0
  Ba  Ba2  1  0.265  0.197  0.206  1.0
  Ba  Ba3  1  0.735  0.803  0.794  1.0
  P  P4  1  0.166  0.220  0.554  1.0
  P  P5  1  0.834  0.780  0.446  1.0
  P  P6  1  0.000  0.000  0.000  1.0
  H  H7  1  0.500  0.500  0.000  1.0
  F  F8  1  0.594  0.599  0.011  1.0
  F  F9  1  0.406  0.401  0.989  1.0
  F  F10  1  0.154  0.479  0.217  1.0
  F  F11  1  0.846  0.521  0.783  1.0
  F  F12  1  0.732  0.286  0.224  1.0
  F  F13  1  0.268  0.714  0.776  1.0
  F  F14  1  0.895  0.301  0.464  1.0
  F  F15  1  0.105  0.699  0.536  1.0
  F  F16  1  0.954  0.946  0.388  1.0
  F  F17  1  0.046  0.054  0.612  1.0
  F  F18  1  0.992  0.278  0.660  1.0
  F  F19  1  0.008  0.722  0.340  1.0
  F  F20  1  0.440  0.140  0.646  1.0
  F  F21  1  0.560  0.860  0.354  1.0
  F  F22  1  0.344  0.164  0.450  1.0
  F  F23  1  0.656  0.836  0.550  1.0
  F  F24  1  0.292  0.386  0.499  1.0
  F  F25  1  0.708  0.614  0.501  1.0
  F  F26  1  0.260  0.915  0.097  1.0
  F  F27  1  0.740  0.085  0.903  1.0
  F  F28  1  0.880  0.833  0.045  1.0
  F  F29  1  0.120  0.167  0.955  1.0
  F  F30  1  0.195  0.952  0.895  1.0
  F  F31  1  0.805  0.048  0.105  1.0
[/CIF]
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The compound described by Ba4P3HF24 crystallizes in the triclinic P-1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to one F(1), one F(3), and two equivalent F(2) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one F(1), one F(10), one F(11), one F(2), one F(5), one F(7), one F(8), two equivalent F(12), and two equivalent F(3) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in an octahedral geometry to one F(4), one F(5), one F(6), one F(7), one F(8), and one F(9) atom. In the second P site, P(2) is bonded in an octahedral geometry to two equivalent F(10), two equivalent F(11), and two equivalent F(12) atoms. H(1) is bonded in a linear geometry to two equivalent F(1) atoms. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one H(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Ba(2) and two equivalent Ba(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Ba(1) and two equivalent Ba(2) atoms. In the fourth F site, F(4) is bonded in a single-bond geometry to one P(1) atom. In the fifth F site, F(5) is bonded in a single-bond geometry to one Ba(2) and one P(1) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one P(1) atom. In the seventh F site, F(7) is bonded in a single-bond geometry to one Ba(2) and one P(1) atom. In the eighth F site, F(8) is bonded in a distorted single-bond geometry to one Ba(2) and one P(1) atom. In the ninth F site, F(9) is bonded in a single-bond geometry to one P(1) atom. In the tenth F site, F(10) is bonded in a single-bond geometry to one Ba(2) and one P(2) atom. In the eleventh F site, F(11) is bonded in a single-bond geometry to one Ba(2) and one P(2) atom. In the twelfth F site, F(12) is bonded in a single-bond geometry to two equivalent Ba(2) and one P(2) atom. is represented by the CIF card [CIF]
data_Ba4P3HF24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.803
_cell_length_b   9.303
_cell_length_c   11.876
_cell_angle_alpha   67.518
_cell_angle_beta   85.005
_cell_angle_gamma   78.959
_symmetry_Int_Tables_number   1
_cell_volume   481.257
_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  0.618  0.558  0.246  1.0
  Ba  Ba1  1  0.382  0.442  0.754  1.0
  Ba  Ba2  1  0.265  0.197  0.206  1.0
  Ba  Ba3  1  0.735  0.803  0.794  1.0
  P  P4  1  0.166  0.220  0.554  1.0
  P  P5  1  0.834  0.780  0.446  1.0
  P  P6  1  0.000  0.000  0.000  1.0
  H  H7  1  0.500  0.500  0.000  1.0
  F  F8  1  0.594  0.599  0.011  1.0
  F  F9  1  0.406  0.401  0.989  1.0
  F  F10  1  0.154  0.479  0.217  1.0
  F  F11  1  0.846  0.521  0.783  1.0
  F  F12  1  0.732  0.286  0.224  1.0
  F  F13  1  0.268  0.714  0.776  1.0
  F  F14  1  0.895  0.301  0.464  1.0
  F  F15  1  0.105  0.699  0.536  1.0
  F  F16  1  0.954  0.946  0.388  1.0
  F  F17  1  0.046  0.054  0.612  1.0
  F  F18  1  0.992  0.278  0.660  1.0
  F  F19  1  0.008  0.722  0.340  1.0
  F  F20  1  0.440  0.140  0.646  1.0
  F  F21  1  0.560  0.860  0.354  1.0
  F  F22  1  0.344  0.164  0.450  1.0
  F  F23  1  0.656  0.836  0.550  1.0
  F  F24  1  0.292  0.386  0.499  1.0
  F  F25  1  0.708  0.614  0.501  1.0
  F  F26  1  0.260  0.915  0.097  1.0
  F  F27  1  0.740  0.085  0.903  1.0
  F  F28  1  0.880  0.833  0.045  1.0
  F  F29  1  0.120  0.167  0.955  1.0
  F  F30  1  0.195  0.952  0.895  1.0
  F  F31  1  0.805  0.048  0.105  1.0
[/CIF]
.