The material described by NbCoO4 crystallizes in the monoclinic C2/m space group. Nb(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. Co(1) is bonded to one O(1), one O(3), one O(4), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Nb(1) and one Co(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Nb(1) and three equivalent Co(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Nb(1) and one Co(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nb(1) and one Co(1) atom. is represented by the CIF card [CIF]
data_NbCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.423
_cell_length_b   6.423
_cell_length_c   6.552
_cell_angle_alpha   72.960
_cell_angle_beta   72.960
_cell_angle_gamma   34.794
_symmetry_Int_Tables_number   1
_cell_volume   146.764
_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
  Nb  Nb0  1  0.105  0.105  0.762  1.0
  Nb  Nb1  1  0.895  0.895  0.238  1.0
  Co  Co2  1  0.796  0.796  0.828  1.0
  Co  Co3  1  0.204  0.204  0.172  1.0
  O  O4  1  0.943  0.943  0.864  1.0
  O  O5  1  0.057  0.057  0.136  1.0
  O  O6  1  0.737  0.737  0.137  1.0
  O  O7  1  0.142  0.142  0.472  1.0
  O  O8  1  0.644  0.644  0.798  1.0
  O  O9  1  0.858  0.858  0.528  1.0
  O  O10  1  0.263  0.263  0.863  1.0
  O  O11  1  0.356  0.356  0.202  1.0
[/CIF]
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The material described by NbCoO4 crystallizes in the monoclinic C2/m space group. Nb(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. Co(1) is bonded to one O(1), one O(3), one O(4), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Nb(1) and one Co(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Nb(1) and three equivalent Co(1) atoms. In the third O site, O(3) is bonded in a linear geometry to one Nb(1) and one Co(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nb(1) and one Co(1) atom. is represented by the CIF card [CIF]
data_NbCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.423
_cell_length_b   6.423
_cell_length_c   6.552
_cell_angle_alpha   72.960
_cell_angle_beta   72.960
_cell_angle_gamma   34.794
_symmetry_Int_Tables_number   1
_cell_volume   146.764
_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
  Nb  Nb0  1  0.105  0.105  0.762  1.0
  Nb  Nb1  1  0.895  0.895  0.238  1.0
  Co  Co2  1  0.796  0.796  0.828  1.0
  Co  Co3  1  0.204  0.204  0.172  1.0
  O  O4  1  0.943  0.943  0.864  1.0
  O  O5  1  0.057  0.057  0.136  1.0
  O  O6  1  0.737  0.737  0.137  1.0
  O  O7  1  0.142  0.142  0.472  1.0
  O  O8  1  0.644  0.644  0.798  1.0
  O  O9  1  0.858  0.858  0.528  1.0
  O  O10  1  0.263  0.263  0.863  1.0
  O  O11  1  0.356  0.356  0.202  1.0
[/CIF]
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