The crystal structure described by BaV2P2(H4O7)2 crystallizes in the monoclinic Pc space group. Ba(1) is bonded in a 3-coordinate geometry to one O(14), one O(2), and one O(6) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second V site, V(2) is bonded to one O(10), one O(14), one O(7), one O(8), and one O(9) atom to form distorted VO5 trigonal bipyramids that share corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(4), and one O(5) atom. In the second P site, P(2) is bonded to one O(13), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with three equivalent V(2)O5 trigonal bipyramids. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(1) and one O(11) atom. In the second H site, H(2) is bonded in a linear geometry to one O(11) and one O(13) 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(12) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to one O(12) and one O(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(4) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(10) atom. In the eighth H site, H(8) is bonded in a distorted single-bond geometry to one O(10) and one O(7) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one V(1) and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one V(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one V(1), one P(1), and one H(6) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one V(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), one V(1), and one H(5) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(2), one P(2), and one H(8) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one V(2), one H(7), and one H(8) atom. In the eleventh O site, O(11) is bonded in a trigonal non-coplanar geometry to one H(1), one H(2), and one H(3) atom. In the twelfth O site, O(12) is bonded in a water-like geometry to one H(4) and one H(5) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one P(2) and one H(2) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Ba(1) and one V(2) atom. is represented by the CIF file [CIF]
data_BaV2P2(H4O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.093
_cell_length_b   14.013
_cell_length_c   9.692
_cell_angle_alpha   90.000
_cell_angle_beta   137.229
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   654.185
_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  0.422  0.713  0.425  1.0
  Ba  Ba1  1  0.422  0.287  0.925  1.0
  V  V2  1  0.015  0.555  0.627  1.0
  V  V3  1  0.015  0.445  0.127  1.0
  V  V4  1  0.549  0.999  0.823  1.0
  V  V5  1  0.549  0.001  0.323  1.0
  P  P6  1  0.494  0.508  0.646  1.0
  P  P7  1  0.494  0.492  0.146  1.0
  P  P8  1  1.000  0.964  0.328  1.0
  P  P9  1  1.000  0.036  0.828  1.0
  H  H10  1  0.801  0.708  0.402  1.0
  H  H11  1  0.801  0.292  0.902  1.0
  H  H12  1  0.855  0.813  0.314  1.0
  H  H13  1  0.855  0.187  0.814  1.0
  H  H14  1  0.603  0.696  0.159  1.0
  H  H15  1  0.603  0.304  0.659  1.0
  H  H16  1  0.546  0.701  0.860  1.0
  H  H17  1  0.546  0.299  0.360  1.0
  H  H18  1  0.834  0.650  0.000  1.0
  H  H19  1  0.834  0.350  0.500  1.0
  H  H20  1  0.173  0.601  0.961  1.0
  H  H21  1  0.173  0.399  0.461  1.0
  H  H22  1  0.200  0.855  0.702  1.0
  H  H23  1  0.200  0.145  0.202  1.0
  H  H24  1  0.326  0.915  0.901  1.0
  H  H25  1  0.326  0.085  0.401  1.0
  O  O26  1  0.964  0.681  0.620  1.0
  O  O27  1  0.964  0.319  0.120  1.0
  O  O28  1  0.676  0.554  0.635  1.0
  O  O29  1  0.676  0.446  0.135  1.0
  O  O30  1  0.655  0.550  0.338  1.0
  O  O31  1  0.655  0.450  0.838  1.0
  O  O32  1  0.309  0.576  0.967  1.0
  O  O33  1  0.309  0.424  0.467  1.0
  O  O34  1  0.283  0.577  0.599  1.0
  O  O35  1  0.283  0.423  0.099  1.0
  O  O36  1  0.086  0.431  0.674  1.0
  O  O37  1  0.086  0.569  0.174  1.0
  O  O38  1  0.291  0.007  0.506  1.0
  O  O39  1  0.291  0.993  0.006  1.0
  O  O40  1  0.803  0.979  0.816  1.0
  O  O41  1  0.803  0.021  0.316  1.0
  O  O42  1  0.893  0.969  0.123  1.0
  O  O43  1  0.893  0.031  0.623  1.0
  O  O44  1  0.365  0.888  0.826  1.0
  O  O45  1  0.365  0.112  0.326  1.0
  O  O46  1  0.668  0.743  0.261  1.0
  O  O47  1  0.668  0.257  0.761  1.0
  O  O48  1  0.735  0.712  0.930  1.0
  O  O49  1  0.735  0.288  0.430  1.0
  O  O50  1  0.035  0.856  0.395  1.0
  O  O51  1  0.035  0.144  0.895  1.0
  O  O52  1  0.483  0.106  0.847  1.0
  O  O53  1  0.483  0.894  0.347  1.0
[/CIF]
.
The crystal structure described by BaV2P2(H4O7)2 crystallizes in the monoclinic Pc space group. Ba(1) is bonded in a 3-coordinate geometry to one O(14), one O(2), and one O(6) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second V site, V(2) is bonded to one O(10), one O(14), one O(7), one O(8), and one O(9) atom to form distorted VO5 trigonal bipyramids that share corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(4), and one O(5) atom. In the second P site, P(2) is bonded to one O(13), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with three equivalent V(2)O5 trigonal bipyramids. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(1) and one O(11) atom. In the second H site, H(2) is bonded in a linear geometry to one O(11) and one O(13) 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(12) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to one O(12) and one O(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(4) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(10) atom. In the eighth H site, H(8) is bonded in a distorted single-bond geometry to one O(10) and one O(7) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one V(1) and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one V(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one V(1), one P(1), and one H(6) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one V(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), one V(1), and one H(5) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(2), one P(2), and one H(8) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one V(2), one H(7), and one H(8) atom. In the eleventh O site, O(11) is bonded in a trigonal non-coplanar geometry to one H(1), one H(2), and one H(3) atom. In the twelfth O site, O(12) is bonded in a water-like geometry to one H(4) and one H(5) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one P(2) and one H(2) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Ba(1) and one V(2) atom. is represented by the CIF file [CIF]
data_BaV2P2(H4O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.093
_cell_length_b   14.013
_cell_length_c   9.692
_cell_angle_alpha   90.000
_cell_angle_beta   137.229
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   654.185
_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  0.422  0.713  0.425  1.0
  Ba  Ba1  1  0.422  0.287  0.925  1.0
  V  V2  1  0.015  0.555  0.627  1.0
  V  V3  1  0.015  0.445  0.127  1.0
  V  V4  1  0.549  0.999  0.823  1.0
  V  V5  1  0.549  0.001  0.323  1.0
  P  P6  1  0.494  0.508  0.646  1.0
  P  P7  1  0.494  0.492  0.146  1.0
  P  P8  1  1.000  0.964  0.328  1.0
  P  P9  1  1.000  0.036  0.828  1.0
  H  H10  1  0.801  0.708  0.402  1.0
  H  H11  1  0.801  0.292  0.902  1.0
  H  H12  1  0.855  0.813  0.314  1.0
  H  H13  1  0.855  0.187  0.814  1.0
  H  H14  1  0.603  0.696  0.159  1.0
  H  H15  1  0.603  0.304  0.659  1.0
  H  H16  1  0.546  0.701  0.860  1.0
  H  H17  1  0.546  0.299  0.360  1.0
  H  H18  1  0.834  0.650  0.000  1.0
  H  H19  1  0.834  0.350  0.500  1.0
  H  H20  1  0.173  0.601  0.961  1.0
  H  H21  1  0.173  0.399  0.461  1.0
  H  H22  1  0.200  0.855  0.702  1.0
  H  H23  1  0.200  0.145  0.202  1.0
  H  H24  1  0.326  0.915  0.901  1.0
  H  H25  1  0.326  0.085  0.401  1.0
  O  O26  1  0.964  0.681  0.620  1.0
  O  O27  1  0.964  0.319  0.120  1.0
  O  O28  1  0.676  0.554  0.635  1.0
  O  O29  1  0.676  0.446  0.135  1.0
  O  O30  1  0.655  0.550  0.338  1.0
  O  O31  1  0.655  0.450  0.838  1.0
  O  O32  1  0.309  0.576  0.967  1.0
  O  O33  1  0.309  0.424  0.467  1.0
  O  O34  1  0.283  0.577  0.599  1.0
  O  O35  1  0.283  0.423  0.099  1.0
  O  O36  1  0.086  0.431  0.674  1.0
  O  O37  1  0.086  0.569  0.174  1.0
  O  O38  1  0.291  0.007  0.506  1.0
  O  O39  1  0.291  0.993  0.006  1.0
  O  O40  1  0.803  0.979  0.816  1.0
  O  O41  1  0.803  0.021  0.316  1.0
  O  O42  1  0.893  0.969  0.123  1.0
  O  O43  1  0.893  0.031  0.623  1.0
  O  O44  1  0.365  0.888  0.826  1.0
  O  O45  1  0.365  0.112  0.326  1.0
  O  O46  1  0.668  0.743  0.261  1.0
  O  O47  1  0.668  0.257  0.761  1.0
  O  O48  1  0.735  0.712  0.930  1.0
  O  O49  1  0.735  0.288  0.430  1.0
  O  O50  1  0.035  0.856  0.395  1.0
  O  O51  1  0.035  0.144  0.895  1.0
  O  O52  1  0.483  0.106  0.847  1.0
  O  O53  1  0.483  0.894  0.347  1.0
[/CIF]
.