The compound described by LiNbCoO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Nb(1)O6 octahedra and corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. Nb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Nb(1), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OLiNbCo2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Nb(1), and one Co(1) atom. is represented by the CIF file [CIF]
data_LiNbCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.047
_cell_length_b   6.162
_cell_length_c   6.162
_cell_angle_alpha   60.406
_cell_angle_beta   60.621
_cell_angle_gamma   60.621
_symmetry_Int_Tables_number   1
_cell_volume   164.381
_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
  Co  Co0  1  0.000  1.000  0.500  1.0
  Co  Co1  1  0.500  1.000  0.500  1.0
  Li  Li2  1  0.860  0.390  0.890  1.0
  Li  Li3  1  0.140  0.610  0.110  1.0
  Nb  Nb4  1  0.500  1.000  1.000  1.0
  Nb  Nb5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.726  0.794  0.753  1.0
  O  O7  1  0.726  0.253  0.294  1.0
  O  O8  1  0.274  0.747  0.706  1.0
  O  O9  1  0.274  0.206  0.247  1.0
  O  O10  1  0.718  0.254  0.754  1.0
  O  O11  1  0.274  0.254  0.754  1.0
  O  O12  1  0.282  0.746  0.246  1.0
  O  O13  1  0.726  0.746  0.246  1.0
[/CIF]
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The compound described by LiNbCoO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Nb(1)O6 octahedra and corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. Nb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Nb(1), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OLiNbCo2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Nb(1), and one Co(1) atom. is represented by the CIF file [CIF]
data_LiNbCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.047
_cell_length_b   6.162
_cell_length_c   6.162
_cell_angle_alpha   60.406
_cell_angle_beta   60.621
_cell_angle_gamma   60.621
_symmetry_Int_Tables_number   1
_cell_volume   164.381
_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
  Co  Co0  1  0.000  1.000  0.500  1.0
  Co  Co1  1  0.500  1.000  0.500  1.0
  Li  Li2  1  0.860  0.390  0.890  1.0
  Li  Li3  1  0.140  0.610  0.110  1.0
  Nb  Nb4  1  0.500  1.000  1.000  1.0
  Nb  Nb5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.726  0.794  0.753  1.0
  O  O7  1  0.726  0.253  0.294  1.0
  O  O8  1  0.274  0.747  0.706  1.0
  O  O9  1  0.274  0.206  0.247  1.0
  O  O10  1  0.718  0.254  0.754  1.0
  O  O11  1  0.274  0.254  0.754  1.0
  O  O12  1  0.282  0.746  0.246  1.0
  O  O13  1  0.726  0.746  0.246  1.0
[/CIF]
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