The crystal structure described by Na5NiCO5 crystallizes in the orthorhombic Pmm2 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. In the third Na site, Na(3) is bonded in a see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. Ni(1) is bonded in a linear geometry to two equivalent O(2) atoms. C(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one C(1) atom. In the second O site, O(2) is bonded to one Na(1), two equivalent Na(2), two equivalent Na(3), and one Ni(1) atom to form corner-sharing ONa5Ni octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(3), and one C(1) atom. is represented by the CIF card [CIF]
data_Na5NiCO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.469
_cell_length_b   4.884
_cell_length_c   8.513
_cell_angle_alpha   90.000
_cell_angle_beta   90.012
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   185.811
_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
  C  C0  1  0.500  0.429  0.500  1.0
  Na  Na1  1  0.000  0.969  0.500  1.0
  Na  Na2  1  0.500  0.995  0.248  1.0
  Na  Na3  1  0.500  0.995  0.752  1.0
  Na  Na4  1  1.000  0.503  0.221  1.0
  Na  Na5  1  1.000  0.503  0.779  1.0
  Ni  Ni6  1  1.000  0.005  1.000  1.0
  O  O7  1  0.500  0.162  0.500  1.0
  O  O8  1  0.000  0.006  0.211  1.0
  O  O9  1  1.000  0.006  0.789  1.0
  O  O10  1  0.500  0.559  0.366  1.0
  O  O11  1  0.500  0.559  0.634  1.0
[/CIF]
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The crystal structure described by Na5NiCO5 crystallizes in the orthorhombic Pmm2 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. In the third Na site, Na(3) is bonded in a see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. Ni(1) is bonded in a linear geometry to two equivalent O(2) atoms. C(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one C(1) atom. In the second O site, O(2) is bonded to one Na(1), two equivalent Na(2), two equivalent Na(3), and one Ni(1) atom to form corner-sharing ONa5Ni octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(3), and one C(1) atom. is represented by the CIF card [CIF]
data_Na5NiCO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.469
_cell_length_b   4.884
_cell_length_c   8.513
_cell_angle_alpha   90.000
_cell_angle_beta   90.012
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   185.811
_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
  C  C0  1  0.500  0.429  0.500  1.0
  Na  Na1  1  0.000  0.969  0.500  1.0
  Na  Na2  1  0.500  0.995  0.248  1.0
  Na  Na3  1  0.500  0.995  0.752  1.0
  Na  Na4  1  1.000  0.503  0.221  1.0
  Na  Na5  1  1.000  0.503  0.779  1.0
  Ni  Ni6  1  1.000  0.005  1.000  1.0
  O  O7  1  0.500  0.162  0.500  1.0
  O  O8  1  0.000  0.006  0.211  1.0
  O  O9  1  1.000  0.006  0.789  1.0
  O  O10  1  0.500  0.559  0.366  1.0
  O  O11  1  0.500  0.559  0.634  1.0
[/CIF]
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