The compound described by NaCo4BiO12 crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(5) atoms. Co(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra and edges with two equivalent Bi(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 22-35°. Bi(1) is bonded to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms to form distorted BiO8 hexagonal bipyramids that share edges with eight equivalent Co(1)O6 octahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Co(1) and one Bi(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Co(1) and one Bi(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Na(1) and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Co(1) and one Bi(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Na(1) and two equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCo4BiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.267
_cell_length_b   5.267
_cell_length_c   7.247
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   95.174
_symmetry_Int_Tables_number   1
_cell_volume   200.208
_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  0.012  0.988  0.500  1.0
  Co  Co1  1  0.502  0.010  0.255  1.0
  Co  Co2  1  0.502  0.010  0.745  1.0
  Co  Co3  1  0.990  0.498  0.745  1.0
  Co  Co4  1  0.990  0.498  0.255  1.0
  Bi  Bi5  1  0.488  0.512  0.000  1.0
  O  O6  1  0.297  0.295  0.230  1.0
  O  O7  1  0.705  0.703  0.230  1.0
  O  O8  1  0.705  0.703  0.770  1.0
  O  O9  1  0.297  0.295  0.770  1.0
  O  O10  1  0.236  0.764  0.177  1.0
  O  O11  1  0.787  0.213  0.312  1.0
  O  O12  1  0.787  0.213  0.688  1.0
  O  O13  1  0.236  0.764  0.823  1.0
  O  O14  1  0.568  0.081  0.000  1.0
  O  O15  1  0.435  0.962  0.500  1.0
  O  O16  1  0.919  0.432  0.000  1.0
  O  O17  1  0.038  0.565  0.500  1.0
[/CIF]
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The compound described by NaCo4BiO12 crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(5) atoms. Co(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra and edges with two equivalent Bi(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 22-35°. Bi(1) is bonded to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms to form distorted BiO8 hexagonal bipyramids that share edges with eight equivalent Co(1)O6 octahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Co(1) and one Bi(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Co(1) and one Bi(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Na(1) and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Co(1) and one Bi(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Na(1) and two equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCo4BiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.267
_cell_length_b   5.267
_cell_length_c   7.247
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   95.174
_symmetry_Int_Tables_number   1
_cell_volume   200.208
_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  0.012  0.988  0.500  1.0
  Co  Co1  1  0.502  0.010  0.255  1.0
  Co  Co2  1  0.502  0.010  0.745  1.0
  Co  Co3  1  0.990  0.498  0.745  1.0
  Co  Co4  1  0.990  0.498  0.255  1.0
  Bi  Bi5  1  0.488  0.512  0.000  1.0
  O  O6  1  0.297  0.295  0.230  1.0
  O  O7  1  0.705  0.703  0.230  1.0
  O  O8  1  0.705  0.703  0.770  1.0
  O  O9  1  0.297  0.295  0.770  1.0
  O  O10  1  0.236  0.764  0.177  1.0
  O  O11  1  0.787  0.213  0.312  1.0
  O  O12  1  0.787  0.213  0.688  1.0
  O  O13  1  0.236  0.764  0.823  1.0
  O  O14  1  0.568  0.081  0.000  1.0
  O  O15  1  0.435  0.962  0.500  1.0
  O  O16  1  0.919  0.432  0.000  1.0
  O  O17  1  0.038  0.565  0.500  1.0
[/CIF]
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