The material described by NaNi2H3(SO5)2 crystallizes in the monoclinic Cm space group. Na(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), one O(7), one O(8), two equivalent O(3), and two equivalent O(4) atoms. Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) and one O(6) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) and one O(5) atom. In the third H site, H(3) is bonded in a linear geometry to one O(1) and one O(2) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(5), one O(7), and two equivalent O(3) atoms to form SO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the second S site, S(2) is bonded to one O(6), one O(8), and two equivalent O(4) atoms to form SO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ni(1), one H(1), and one H(3) atom to form distorted corner-sharing ONi2H2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Ni(1), one H(2), and one H(3) atom to form distorted corner-sharing ONi2H2 tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Na(1), one Ni(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Na(1), one Ni(1), and one S(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one H(2), and one S(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one H(1), and one S(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), two equivalent Ni(1), and one S(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), two equivalent Ni(1), and one S(2) atom. is represented by the CIF file [CIF]
data_NaNi2H3(SO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.267
_cell_length_b   5.267
_cell_length_c   7.270
_cell_angle_alpha   69.940
_cell_angle_beta   69.940
_cell_angle_gamma   71.218
_symmetry_Int_Tables_number   1
_cell_volume   173.135
_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  0.497  0.497  0.501  1.0
  Ni  Ni1  1  0.997  0.497  0.001  1.0
  Ni  Ni2  1  0.497  0.997  0.001  1.0
  H  H3  1  0.304  0.304  0.238  1.0
  H  H4  1  0.688  0.688  0.768  1.0
  H  H5  1  0.495  0.495  0.004  1.0
  S  S6  1  0.905  0.905  0.295  1.0
  S  S7  1  0.089  0.089  0.708  1.0
  O  O8  1  0.343  0.343  0.090  1.0
  O  O9  1  0.650  0.650  0.915  1.0
  O  O10  1  0.212  0.815  0.251  1.0
  O  O11  1  0.815  0.212  0.251  1.0
  O  O12  1  0.782  0.179  0.752  1.0
  O  O13  1  0.179  0.782  0.752  1.0
  O  O14  1  0.776  0.776  0.502  1.0
  O  O15  1  0.218  0.218  0.501  1.0
  O  O16  1  0.811  0.811  0.159  1.0
  O  O17  1  0.183  0.183  0.844  1.0
[/CIF]
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The material described by NaNi2H3(SO5)2 crystallizes in the monoclinic Cm space group. Na(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), one O(7), one O(8), two equivalent O(3), and two equivalent O(4) atoms. Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) and one O(6) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) and one O(5) atom. In the third H site, H(3) is bonded in a linear geometry to one O(1) and one O(2) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(5), one O(7), and two equivalent O(3) atoms to form SO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the second S site, S(2) is bonded to one O(6), one O(8), and two equivalent O(4) atoms to form SO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ni(1), one H(1), and one H(3) atom to form distorted corner-sharing ONi2H2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Ni(1), one H(2), and one H(3) atom to form distorted corner-sharing ONi2H2 tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Na(1), one Ni(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Na(1), one Ni(1), and one S(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one H(2), and one S(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one H(1), and one S(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), two equivalent Ni(1), and one S(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), two equivalent Ni(1), and one S(2) atom. is represented by the CIF file [CIF]
data_NaNi2H3(SO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.267
_cell_length_b   5.267
_cell_length_c   7.270
_cell_angle_alpha   69.940
_cell_angle_beta   69.940
_cell_angle_gamma   71.218
_symmetry_Int_Tables_number   1
_cell_volume   173.135
_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  0.497  0.497  0.501  1.0
  Ni  Ni1  1  0.997  0.497  0.001  1.0
  Ni  Ni2  1  0.497  0.997  0.001  1.0
  H  H3  1  0.304  0.304  0.238  1.0
  H  H4  1  0.688  0.688  0.768  1.0
  H  H5  1  0.495  0.495  0.004  1.0
  S  S6  1  0.905  0.905  0.295  1.0
  S  S7  1  0.089  0.089  0.708  1.0
  O  O8  1  0.343  0.343  0.090  1.0
  O  O9  1  0.650  0.650  0.915  1.0
  O  O10  1  0.212  0.815  0.251  1.0
  O  O11  1  0.815  0.212  0.251  1.0
  O  O12  1  0.782  0.179  0.752  1.0
  O  O13  1  0.179  0.782  0.752  1.0
  O  O14  1  0.776  0.776  0.502  1.0
  O  O15  1  0.218  0.218  0.501  1.0
  O  O16  1  0.811  0.811  0.159  1.0
  O  O17  1  0.183  0.183  0.844  1.0
[/CIF]
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