The crystal structure described by NaNi2H3(SeO5)2 crystallizes in the monoclinic Cm space group. Na(1) is bonded to one O(3), one O(4), two equivalent O(7), and two equivalent O(8) atoms to form distorted NaO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra, corners with three equivalent Se(1)O4 tetrahedra, and corners with three equivalent Se(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. Ni(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Se(1)O4 tetrahedra, corners with two equivalent Se(2)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) 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 Se sites. In the first Se site, Se(1) is bonded to one O(3), one O(5), and two equivalent O(7) atoms to form SeO4 tetrahedra that share corners with three equivalent Na(1)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-70°. In the second Se site, Se(2) is bonded to one O(4), one O(6), and two equivalent O(8) atoms to form SeO4 tetrahedra that share corners with three equivalent Na(1)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-71°. 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 water-like geometry to one Na(1) and one Se(1) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Na(1) and one Se(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ni(1) and one Se(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Ni(1) and one Se(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Na(1), one Ni(1), and one Se(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Na(1), one Ni(1), and one Se(2) atom. is represented by the CIF card [CIF]
data_NaNi2H3(SeO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.510
_cell_length_b   5.511
_cell_length_c   7.614
_cell_angle_alpha   110.159
_cell_angle_beta   110.150
_cell_angle_gamma   70.829
_symmetry_Int_Tables_number   1
_cell_volume   197.885
_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
  H  H0  1  0.683  0.683  0.217  1.0
  H  H1  1  0.307  0.307  0.774  1.0
  H  H2  1  0.484  0.484  0.988  1.0
  Na  Na3  1  0.499  0.499  0.499  1.0
  Ni  Ni4  1  0.499  0.995  0.000  1.0
  Ni  Ni5  1  0.995  0.499  1.000  1.0
  O  O6  1  0.647  0.647  0.076  1.0
  O  O7  1  0.345  0.345  0.916  1.0
  O  O8  1  0.764  0.764  0.485  1.0
  O  O9  1  0.233  0.233  0.514  1.0
  O  O10  1  0.815  0.815  0.859  1.0
  O  O11  1  0.183  0.183  0.140  1.0
  O  O12  1  0.813  0.244  0.749  1.0
  O  O13  1  0.244  0.812  0.749  1.0
  O  O14  1  0.185  0.753  0.249  1.0
  O  O15  1  0.753  0.185  0.249  1.0
  Se  Se16  1  0.911  0.911  0.706  1.0
  Se  Se17  1  0.086  0.086  0.292  1.0
[/CIF]
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The crystal structure described by NaNi2H3(SeO5)2 crystallizes in the monoclinic Cm space group. Na(1) is bonded to one O(3), one O(4), two equivalent O(7), and two equivalent O(8) atoms to form distorted NaO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra, corners with three equivalent Se(1)O4 tetrahedra, and corners with three equivalent Se(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. Ni(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with two equivalent Se(1)O4 tetrahedra, corners with two equivalent Se(2)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) 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 Se sites. In the first Se site, Se(1) is bonded to one O(3), one O(5), and two equivalent O(7) atoms to form SeO4 tetrahedra that share corners with three equivalent Na(1)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-70°. In the second Se site, Se(2) is bonded to one O(4), one O(6), and two equivalent O(8) atoms to form SeO4 tetrahedra that share corners with three equivalent Na(1)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-71°. 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 water-like geometry to one Na(1) and one Se(1) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Na(1) and one Se(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ni(1) and one Se(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Ni(1) and one Se(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Na(1), one Ni(1), and one Se(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Na(1), one Ni(1), and one Se(2) atom. is represented by the CIF card [CIF]
data_NaNi2H3(SeO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.510
_cell_length_b   5.511
_cell_length_c   7.614
_cell_angle_alpha   110.159
_cell_angle_beta   110.150
_cell_angle_gamma   70.829
_symmetry_Int_Tables_number   1
_cell_volume   197.885
_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
  H  H0  1  0.683  0.683  0.217  1.0
  H  H1  1  0.307  0.307  0.774  1.0
  H  H2  1  0.484  0.484  0.988  1.0
  Na  Na3  1  0.499  0.499  0.499  1.0
  Ni  Ni4  1  0.499  0.995  0.000  1.0
  Ni  Ni5  1  0.995  0.499  1.000  1.0
  O  O6  1  0.647  0.647  0.076  1.0
  O  O7  1  0.345  0.345  0.916  1.0
  O  O8  1  0.764  0.764  0.485  1.0
  O  O9  1  0.233  0.233  0.514  1.0
  O  O10  1  0.815  0.815  0.859  1.0
  O  O11  1  0.183  0.183  0.140  1.0
  O  O12  1  0.813  0.244  0.749  1.0
  O  O13  1  0.244  0.812  0.749  1.0
  O  O14  1  0.185  0.753  0.249  1.0
  O  O15  1  0.753  0.185  0.249  1.0
  Se  Se16  1  0.911  0.911  0.706  1.0
  Se  Se17  1  0.086  0.086  0.292  1.0
[/CIF]
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