The material structure described by NaNiCSO7 crystallizes in the monoclinic P2_1 space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom. Ni(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form NiO6 octahedra that share corners with four equivalent S(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. S(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form SO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-46°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Na(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Na(1), one Ni(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Ni(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ni(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Ni(1), and one S(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Ni(1), and one S(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Ni(1), and one S(1) atom. is represented by the CIF card [CIF]
data_NaNiCSO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.553
_cell_length_b   5.183
_cell_length_c   9.052
_cell_angle_alpha   87.857
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   307.233
_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
  Na  Na0  1  0.524  0.761  0.761  1.0
  Na  Na1  1  0.024  0.239  0.239  1.0
  Ni  Ni2  1  0.237  0.217  0.649  1.0
  Ni  Ni3  1  0.737  0.783  0.351  1.0
  C  C4  1  0.256  0.276  0.918  1.0
  C  C5  1  0.756  0.724  0.082  1.0
  S  S6  1  0.746  0.277  0.574  1.0
  S  S7  1  0.246  0.723  0.426  1.0
  O  O8  1  0.756  0.692  0.946  1.0
  O  O9  1  0.253  0.051  0.860  1.0
  O  O10  1  0.256  0.467  0.820  1.0
  O  O11  1  0.926  0.216  0.667  1.0
  O  O12  1  0.562  0.197  0.662  1.0
  O  O13  1  0.255  0.856  0.569  1.0
  O  O14  1  0.732  0.563  0.541  1.0
  O  O15  1  0.232  0.437  0.459  1.0
  O  O16  1  0.755  0.144  0.431  1.0
  O  O17  1  0.062  0.803  0.338  1.0
  O  O18  1  0.426  0.784  0.333  1.0
  O  O19  1  0.756  0.533  0.180  1.0
  O  O20  1  0.753  0.949  0.140  1.0
  O  O21  1  0.256  0.308  0.054  1.0
[/CIF]
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The material structure described by NaNiCSO7 crystallizes in the monoclinic P2_1 space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom. Ni(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form NiO6 octahedra that share corners with four equivalent S(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. S(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form SO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-46°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Na(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Na(1), one Ni(1), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Ni(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ni(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Ni(1), and one S(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Ni(1), and one S(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Ni(1), and one S(1) atom. is represented by the CIF card [CIF]
data_NaNiCSO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.553
_cell_length_b   5.183
_cell_length_c   9.052
_cell_angle_alpha   87.857
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   307.233
_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
  Na  Na0  1  0.524  0.761  0.761  1.0
  Na  Na1  1  0.024  0.239  0.239  1.0
  Ni  Ni2  1  0.237  0.217  0.649  1.0
  Ni  Ni3  1  0.737  0.783  0.351  1.0
  C  C4  1  0.256  0.276  0.918  1.0
  C  C5  1  0.756  0.724  0.082  1.0
  S  S6  1  0.746  0.277  0.574  1.0
  S  S7  1  0.246  0.723  0.426  1.0
  O  O8  1  0.756  0.692  0.946  1.0
  O  O9  1  0.253  0.051  0.860  1.0
  O  O10  1  0.256  0.467  0.820  1.0
  O  O11  1  0.926  0.216  0.667  1.0
  O  O12  1  0.562  0.197  0.662  1.0
  O  O13  1  0.255  0.856  0.569  1.0
  O  O14  1  0.732  0.563  0.541  1.0
  O  O15  1  0.232  0.437  0.459  1.0
  O  O16  1  0.755  0.144  0.431  1.0
  O  O17  1  0.062  0.803  0.338  1.0
  O  O18  1  0.426  0.784  0.333  1.0
  O  O19  1  0.756  0.533  0.180  1.0
  O  O20  1  0.753  0.949  0.140  1.0
  O  O21  1  0.256  0.308  0.054  1.0
[/CIF]
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