The material described by NaNi2(MoO5)2 crystallizes in the monoclinic C2/m space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. Mo(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form MoO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-64°. Ni(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with four equivalent Mo(1)O4 tetrahedra and edges with two equivalent Ni(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Na(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mo(1) and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Na(1), one Mo(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_NaNi2(MoO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.769
_cell_length_b   5.769
_cell_length_c   7.893
_cell_angle_alpha   65.412
_cell_angle_beta   65.412
_cell_angle_gamma   61.883
_symmetry_Int_Tables_number   1
_cell_volume   202.572
_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  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.500  0.000  0.500  1.0
  Ni  Ni2  1  0.000  0.500  0.500  1.0
  Mo  Mo3  1  0.426  0.426  0.773  1.0
  Mo  Mo4  1  0.574  0.574  0.227  1.0
  O  O5  1  0.721  0.721  0.988  1.0
  O  O6  1  0.279  0.279  0.012  1.0
  O  O7  1  0.333  0.333  0.617  1.0
  O  O8  1  0.667  0.667  0.383  1.0
  O  O9  1  0.297  0.791  0.740  1.0
  O  O10  1  0.703  0.209  0.260  1.0
  O  O11  1  0.209  0.703  0.260  1.0
  O  O12  1  0.791  0.297  0.740  1.0
  O  O13  1  0.193  0.193  0.416  1.0
  O  O14  1  0.807  0.807  0.584  1.0
[/CIF]
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The material described by NaNi2(MoO5)2 crystallizes in the monoclinic C2/m space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. Mo(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form MoO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-64°. Ni(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with four equivalent Mo(1)O4 tetrahedra and edges with two equivalent Ni(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Na(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mo(1) and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Na(1), one Mo(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_NaNi2(MoO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.769
_cell_length_b   5.769
_cell_length_c   7.893
_cell_angle_alpha   65.412
_cell_angle_beta   65.412
_cell_angle_gamma   61.883
_symmetry_Int_Tables_number   1
_cell_volume   202.572
_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  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.500  0.000  0.500  1.0
  Ni  Ni2  1  0.000  0.500  0.500  1.0
  Mo  Mo3  1  0.426  0.426  0.773  1.0
  Mo  Mo4  1  0.574  0.574  0.227  1.0
  O  O5  1  0.721  0.721  0.988  1.0
  O  O6  1  0.279  0.279  0.012  1.0
  O  O7  1  0.333  0.333  0.617  1.0
  O  O8  1  0.667  0.667  0.383  1.0
  O  O9  1  0.297  0.791  0.740  1.0
  O  O10  1  0.703  0.209  0.260  1.0
  O  O11  1  0.209  0.703  0.260  1.0
  O  O12  1  0.791  0.297  0.740  1.0
  O  O13  1  0.193  0.193  0.416  1.0
  O  O14  1  0.807  0.807  0.584  1.0
[/CIF]
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