The material described by NaNiBO3 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form face-sharing NiO6 octahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form face-sharing NiO6 octahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Ni(1), one Ni(2), and one B(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Na(2), one Ni(1), one Ni(2), and one B(2) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Na(2), two equivalent Na(1), one Ni(1), one Ni(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Na(2), two equivalent Na(1), one Ni(1), one Ni(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Na(1), two equivalent Na(2), one Ni(1), one Ni(2), and one B(2) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Na(1), two equivalent Na(2), one Ni(1), one Ni(2), and one B(2) atom. is represented by the CIF file [CIF]
data_NaNiBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.027
_cell_length_b   5.074
_cell_length_c   5.600
_cell_angle_alpha   84.512
_cell_angle_beta   78.860
_cell_angle_gamma   60.351
_symmetry_Int_Tables_number   1
_cell_volume   121.798
_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
  B  B0  1  0.330  0.340  0.252  1.0
  B  B1  1  0.666  0.666  0.751  1.0
  Na  Na2  1  0.664  0.671  0.250  1.0
  Na  Na3  1  0.333  0.331  0.753  1.0
  Ni  Ni4  1  0.999  0.003  0.501  1.0
  Ni  Ni5  1  0.998  0.003  0.002  1.0
  O  O6  1  0.170  0.655  0.252  1.0
  O  O7  1  0.829  0.352  0.750  1.0
  O  O8  1  0.631  0.187  0.301  1.0
  O  O9  1  0.188  0.181  0.203  1.0
  O  O10  1  0.807  0.827  0.801  1.0
  O  O11  1  0.365  0.818  0.704  1.0
[/CIF]
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The material described by NaNiBO3 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form face-sharing NiO6 octahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form face-sharing NiO6 octahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Ni(1), one Ni(2), and one B(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Na(2), one Ni(1), one Ni(2), and one B(2) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Na(2), two equivalent Na(1), one Ni(1), one Ni(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Na(2), two equivalent Na(1), one Ni(1), one Ni(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Na(1), two equivalent Na(2), one Ni(1), one Ni(2), and one B(2) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Na(1), two equivalent Na(2), one Ni(1), one Ni(2), and one B(2) atom. is represented by the CIF file [CIF]
data_NaNiBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.027
_cell_length_b   5.074
_cell_length_c   5.600
_cell_angle_alpha   84.512
_cell_angle_beta   78.860
_cell_angle_gamma   60.351
_symmetry_Int_Tables_number   1
_cell_volume   121.798
_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
  B  B0  1  0.330  0.340  0.252  1.0
  B  B1  1  0.666  0.666  0.751  1.0
  Na  Na2  1  0.664  0.671  0.250  1.0
  Na  Na3  1  0.333  0.331  0.753  1.0
  Ni  Ni4  1  0.999  0.003  0.501  1.0
  Ni  Ni5  1  0.998  0.003  0.002  1.0
  O  O6  1  0.170  0.655  0.252  1.0
  O  O7  1  0.829  0.352  0.750  1.0
  O  O8  1  0.631  0.187  0.301  1.0
  O  O9  1  0.188  0.181  0.203  1.0
  O  O10  1  0.807  0.827  0.801  1.0
  O  O11  1  0.365  0.818  0.704  1.0
[/CIF]
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