The material described by NaBaP3(HO2)6 crystallizes in the triclinic P-1 space group. Na(1) is bonded to one O(10), one O(2), one O(4), one O(8), one O(9), and two equivalent O(5) atoms to form distorted NaO7 pentagonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Na(1)O7 pentagonal bipyramid, and  an edgeedge with one P(3)O4 tetrahedra. Ba(1) is bonded in a 9-coordinate geometry to one O(12), one O(2), one O(3), one O(5), one O(6), one O(8), one O(9), and two equivalent O(11) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Na(1)O7 pentagonal bipyramid,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Na(1)O7 pentagonal bipyramids,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. In the third P site, P(3) is bonded to one O(4), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Na(1)O7 pentagonal bipyramid,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and  an edgeedge with one Na(1)O7 pentagonal bipyramid. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(10) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(10) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(11) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(11) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(12) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Na(1), one Ba(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Na(1), one P(2), and one P(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Ba(1), and one P(2) 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 bent 120 degrees geometry to one P(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Na(1), one Ba(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Na(1), one Ba(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted water-like geometry to one Na(1), one H(1), and one H(2) atom. In the eleventh O site, O(11) is bonded in a water-like geometry to two equivalent Ba(1), one H(3), and one H(4) atom. In the twelfth O site, O(12) is bonded in a water-like geometry to one Ba(1), one H(5), and one H(6) atom. is represented by the CIF card [CIF]
data_BaNaP3(HO2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.119
_cell_length_b   9.121
_cell_length_c   10.081
_cell_angle_alpha   116.108
_cell_angle_beta   84.674
_cell_angle_gamma   105.299
_symmetry_Int_Tables_number   1
_cell_volume   566.772
_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  0.957  0.237  0.193  1.0
  Ba  Ba1  1  0.043  0.763  0.807  1.0
  Na  Na2  1  0.219  0.631  0.130  1.0
  Na  Na3  1  0.781  0.369  0.870  1.0
  P  P4  1  0.857  0.692  0.418  1.0
  P  P5  1  0.143  0.308  0.582  1.0
  P  P6  1  0.801  0.774  0.178  1.0
  P  P7  1  0.199  0.226  0.822  1.0
  P  P8  1  0.544  0.473  0.200  1.0
  P  P9  1  0.456  0.527  0.800  1.0
  H  H10  1  0.474  0.991  0.314  1.0
  H  H11  1  0.526  0.009  0.686  1.0
  H  H12  1  0.263  0.017  0.353  1.0
  H  H13  1  0.737  0.983  0.647  1.0
  H  H14  1  0.292  0.993  0.140  1.0
  H  H15  1  0.708  0.007  0.860  1.0
  H  H16  1  0.656  0.903  0.957  1.0
  H  H17  1  0.344  0.097  0.043  1.0
  H  H18  1  0.769  0.310  0.521  1.0
  H  H19  1  0.231  0.690  0.479  1.0
  H  H20  1  0.600  0.344  0.461  1.0
  H  H21  1  0.400  0.656  0.539  1.0
  O  O22  1  0.859  0.821  0.347  1.0
  O  O23  1  0.141  0.179  0.653  1.0
  O  O24  1  0.007  0.593  0.343  1.0
  O  O25  1  0.993  0.407  0.657  1.0
  O  O26  1  0.139  0.212  0.418  1.0
  O  O27  1  0.861  0.788  0.582  1.0
  O  O28  1  0.595  0.631  0.155  1.0
  O  O29  1  0.405  0.369  0.845  1.0
  O  O30  1  0.944  0.691  0.071  1.0
  O  O31  1  0.056  0.309  0.929  1.0
  O  O32  1  0.754  0.925  0.181  1.0
  O  O33  1  0.246  0.075  0.819  1.0
  O  O34  1  0.637  0.566  0.368  1.0
  O  O35  1  0.363  0.434  0.632  1.0
  O  O36  1  0.648  0.341  0.103  1.0
  O  O37  1  0.352  0.659  0.897  1.0
  O  O38  1  0.328  0.431  0.210  1.0
  O  O39  1  0.672  0.569  0.790  1.0
  O  O40  1  0.336  0.939  0.281  1.0
  O  O41  1  0.664  0.061  0.719  1.0
  O  O42  1  0.237  0.024  0.071  1.0
  O  O43  1  0.763  0.976  0.929  1.0
  O  O44  1  0.686  0.267  0.432  1.0
  O  O45  1  0.314  0.733  0.568  1.0
[/CIF]
.
The material described by NaBaP3(HO2)6 crystallizes in the triclinic P-1 space group. Na(1) is bonded to one O(10), one O(2), one O(4), one O(8), one O(9), and two equivalent O(5) atoms to form distorted NaO7 pentagonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Na(1)O7 pentagonal bipyramid, and  an edgeedge with one P(3)O4 tetrahedra. Ba(1) is bonded in a 9-coordinate geometry to one O(12), one O(2), one O(3), one O(5), one O(6), one O(8), one O(9), and two equivalent O(11) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Na(1)O7 pentagonal bipyramid,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Na(1)O7 pentagonal bipyramids,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. In the third P site, P(3) is bonded to one O(4), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Na(1)O7 pentagonal bipyramid,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and  an edgeedge with one Na(1)O7 pentagonal bipyramid. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(10) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(10) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(11) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(11) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(12) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Na(1), one Ba(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Na(1), one P(2), and one P(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Ba(1), and one P(2) 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 bent 120 degrees geometry to one P(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Na(1), one Ba(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Na(1), one Ba(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted water-like geometry to one Na(1), one H(1), and one H(2) atom. In the eleventh O site, O(11) is bonded in a water-like geometry to two equivalent Ba(1), one H(3), and one H(4) atom. In the twelfth O site, O(12) is bonded in a water-like geometry to one Ba(1), one H(5), and one H(6) atom. is represented by the CIF card [CIF]
data_BaNaP3(HO2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.119
_cell_length_b   9.121
_cell_length_c   10.081
_cell_angle_alpha   116.108
_cell_angle_beta   84.674
_cell_angle_gamma   105.299
_symmetry_Int_Tables_number   1
_cell_volume   566.772
_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  0.957  0.237  0.193  1.0
  Ba  Ba1  1  0.043  0.763  0.807  1.0
  Na  Na2  1  0.219  0.631  0.130  1.0
  Na  Na3  1  0.781  0.369  0.870  1.0
  P  P4  1  0.857  0.692  0.418  1.0
  P  P5  1  0.143  0.308  0.582  1.0
  P  P6  1  0.801  0.774  0.178  1.0
  P  P7  1  0.199  0.226  0.822  1.0
  P  P8  1  0.544  0.473  0.200  1.0
  P  P9  1  0.456  0.527  0.800  1.0
  H  H10  1  0.474  0.991  0.314  1.0
  H  H11  1  0.526  0.009  0.686  1.0
  H  H12  1  0.263  0.017  0.353  1.0
  H  H13  1  0.737  0.983  0.647  1.0
  H  H14  1  0.292  0.993  0.140  1.0
  H  H15  1  0.708  0.007  0.860  1.0
  H  H16  1  0.656  0.903  0.957  1.0
  H  H17  1  0.344  0.097  0.043  1.0
  H  H18  1  0.769  0.310  0.521  1.0
  H  H19  1  0.231  0.690  0.479  1.0
  H  H20  1  0.600  0.344  0.461  1.0
  H  H21  1  0.400  0.656  0.539  1.0
  O  O22  1  0.859  0.821  0.347  1.0
  O  O23  1  0.141  0.179  0.653  1.0
  O  O24  1  0.007  0.593  0.343  1.0
  O  O25  1  0.993  0.407  0.657  1.0
  O  O26  1  0.139  0.212  0.418  1.0
  O  O27  1  0.861  0.788  0.582  1.0
  O  O28  1  0.595  0.631  0.155  1.0
  O  O29  1  0.405  0.369  0.845  1.0
  O  O30  1  0.944  0.691  0.071  1.0
  O  O31  1  0.056  0.309  0.929  1.0
  O  O32  1  0.754  0.925  0.181  1.0
  O  O33  1  0.246  0.075  0.819  1.0
  O  O34  1  0.637  0.566  0.368  1.0
  O  O35  1  0.363  0.434  0.632  1.0
  O  O36  1  0.648  0.341  0.103  1.0
  O  O37  1  0.352  0.659  0.897  1.0
  O  O38  1  0.328  0.431  0.210  1.0
  O  O39  1  0.672  0.569  0.790  1.0
  O  O40  1  0.336  0.939  0.281  1.0
  O  O41  1  0.664  0.061  0.719  1.0
  O  O42  1  0.237  0.024  0.071  1.0
  O  O43  1  0.763  0.976  0.929  1.0
  O  O44  1  0.686  0.267  0.432  1.0
  O  O45  1  0.314  0.733  0.568  1.0
[/CIF]
.