The material described by Na2Mo4Ni4(HO4)5 crystallizes in the triclinic P-1 space group. Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(4), one O(6), one O(7), and one O(8) atom. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a tetrahedral geometry to one O(10), one O(2), one O(3), and one O(9) atom. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one O(5), one O(6), one O(8), and two equivalent O(7) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(5) atoms. In the second Ni site, Ni(2) is bonded in a linear geometry to one O(4) and one O(5) atom. In the third Ni site, Ni(3) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(9) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(8) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(3) atom. In the third H site, H(3) is bonded in a linear geometry to two equivalent O(4) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Na(1), one Ni(1), and one O(6) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Na(1) and one Mo(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Na(1), one Mo(1), and one H(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Ni(2), one Ni(3), and one H(3) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Mo(2), one Ni(1), and one Ni(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Mo(2), and one O(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Na(1) and two equivalent Mo(2) atoms. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Na(1), one Mo(2), and one H(1) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one Mo(1) and one Ni(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Na(1) and one Mo(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2Ni4Mo4(HO4)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.758
_cell_length_b   13.041
_cell_length_c   9.468
_cell_angle_alpha   42.611
_cell_angle_beta   70.589
_cell_angle_gamma   64.789
_symmetry_Int_Tables_number   1
_cell_volume   435.277
_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
  Na  Na0  1  0.502  0.499  0.469  1.0
  Na  Na1  1  0.498  0.001  0.531  1.0
  Ni  Ni2  1  0.000  0.250  0.000  1.0
  Ni  Ni3  1  0.426  0.937  0.019  1.0
  Ni  Ni4  1  0.574  0.563  0.981  1.0
  Ni  Ni5  1  0.000  0.750  0.000  1.0
  Mo  Mo6  1  0.886  0.078  0.752  1.0
  Mo  Mo7  1  0.924  0.597  0.697  1.0
  Mo  Mo8  1  0.114  0.422  0.248  1.0
  Mo  Mo9  1  0.076  0.903  0.303  1.0
  H  H10  1  0.191  0.830  0.595  1.0
  H  H11  1  0.229  0.305  0.573  1.0
  H  H12  1  0.500  0.750  0.000  1.0
  H  H13  1  0.809  0.670  0.405  1.0
  H  H14  1  0.771  0.195  0.427  1.0
  O  O15  1  0.285  0.315  0.898  1.0
  O  O16  1  0.326  0.280  0.250  1.0
  O  O17  1  0.215  0.413  0.433  1.0
  O  O18  1  0.363  0.723  0.963  1.0
  O  O19  1  0.202  0.071  0.044  1.0
  O  O20  1  0.742  0.033  0.190  1.0
  O  O21  1  0.153  0.705  0.409  1.0
  O  O22  1  0.258  0.467  0.810  1.0
  O  O23  1  0.798  0.429  0.956  1.0
  O  O24  1  0.785  0.087  0.567  1.0
  O  O25  1  0.251  0.901  0.448  1.0
  O  O26  1  0.076  0.610  0.975  1.0
  O  O27  1  0.807  0.389  0.330  1.0
  O  O28  1  0.674  0.220  0.750  1.0
  O  O29  1  0.193  0.111  0.670  1.0
  O  O30  1  0.924  0.890  0.025  1.0
  O  O31  1  0.715  0.185  0.102  1.0
  O  O32  1  0.749  0.599  0.552  1.0
  O  O33  1  0.847  0.795  0.591  1.0
  O  O34  1  0.637  0.777  0.037  1.0
[/CIF]
.
The material described by Na2Mo4Ni4(HO4)5 crystallizes in the triclinic P-1 space group. Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(4), one O(6), one O(7), and one O(8) atom. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a tetrahedral geometry to one O(10), one O(2), one O(3), and one O(9) atom. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one O(5), one O(6), one O(8), and two equivalent O(7) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(5) atoms. In the second Ni site, Ni(2) is bonded in a linear geometry to one O(4) and one O(5) atom. In the third Ni site, Ni(3) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(9) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(8) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(3) atom. In the third H site, H(3) is bonded in a linear geometry to two equivalent O(4) atoms. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Na(1), one Ni(1), and one O(6) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Na(1) and one Mo(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Na(1), one Mo(1), and one H(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Ni(2), one Ni(3), and one H(3) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Mo(2), one Ni(1), and one Ni(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Mo(2), and one O(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Na(1) and two equivalent Mo(2) atoms. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Na(1), one Mo(2), and one H(1) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one Mo(1) and one Ni(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Na(1) and one Mo(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2Ni4Mo4(HO4)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.758
_cell_length_b   13.041
_cell_length_c   9.468
_cell_angle_alpha   42.611
_cell_angle_beta   70.589
_cell_angle_gamma   64.789
_symmetry_Int_Tables_number   1
_cell_volume   435.277
_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
  Na  Na0  1  0.502  0.499  0.469  1.0
  Na  Na1  1  0.498  0.001  0.531  1.0
  Ni  Ni2  1  0.000  0.250  0.000  1.0
  Ni  Ni3  1  0.426  0.937  0.019  1.0
  Ni  Ni4  1  0.574  0.563  0.981  1.0
  Ni  Ni5  1  0.000  0.750  0.000  1.0
  Mo  Mo6  1  0.886  0.078  0.752  1.0
  Mo  Mo7  1  0.924  0.597  0.697  1.0
  Mo  Mo8  1  0.114  0.422  0.248  1.0
  Mo  Mo9  1  0.076  0.903  0.303  1.0
  H  H10  1  0.191  0.830  0.595  1.0
  H  H11  1  0.229  0.305  0.573  1.0
  H  H12  1  0.500  0.750  0.000  1.0
  H  H13  1  0.809  0.670  0.405  1.0
  H  H14  1  0.771  0.195  0.427  1.0
  O  O15  1  0.285  0.315  0.898  1.0
  O  O16  1  0.326  0.280  0.250  1.0
  O  O17  1  0.215  0.413  0.433  1.0
  O  O18  1  0.363  0.723  0.963  1.0
  O  O19  1  0.202  0.071  0.044  1.0
  O  O20  1  0.742  0.033  0.190  1.0
  O  O21  1  0.153  0.705  0.409  1.0
  O  O22  1  0.258  0.467  0.810  1.0
  O  O23  1  0.798  0.429  0.956  1.0
  O  O24  1  0.785  0.087  0.567  1.0
  O  O25  1  0.251  0.901  0.448  1.0
  O  O26  1  0.076  0.610  0.975  1.0
  O  O27  1  0.807  0.389  0.330  1.0
  O  O28  1  0.674  0.220  0.750  1.0
  O  O29  1  0.193  0.111  0.670  1.0
  O  O30  1  0.924  0.890  0.025  1.0
  O  O31  1  0.715  0.185  0.102  1.0
  O  O32  1  0.749  0.599  0.552  1.0
  O  O33  1  0.847  0.795  0.591  1.0
  O  O34  1  0.637  0.777  0.037  1.0
[/CIF]
.