The compound described by LiNbCoO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. 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 Co(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. Co(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CoO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Nb(1), and one Co(1) atom to form distorted OLi2NbCo trigonal pyramids that share corners with six equivalent O(1)Li2NbCo trigonal pyramids, corners with six equivalent O(2)LiNb2Co trigonal pyramids,  an edgeedge with one O(1)Li2NbCo trigonal pyramid, and edges with two equivalent O(2)LiNb2Co trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Nb(1), and one Co(1) atom to form distorted OLiNb2Co trigonal pyramids that share corners with six equivalent O(1)Li2NbCo trigonal pyramids, corners with six equivalent O(2)LiNb2Co trigonal pyramids,  an edgeedge with one O(2)LiNb2Co trigonal pyramid, and edges with two equivalent O(1)Li2NbCo trigonal pyramids. is represented by the CIF card [CIF]
data_LiNbCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.169
_cell_length_b   6.170
_cell_length_c   8.496
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   323.385
_cell_formula_units_Z   4
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
  Li  Li0  1  1.000  0.221  0.000  1.0
  Li  Li1  1  1.000  0.779  0.500  1.0
  Li  Li2  1  0.221  0.000  0.250  1.0
  Li  Li3  1  0.779  0.000  0.750  1.0
  Nb  Nb4  1  0.214  0.500  0.250  1.0
  Nb  Nb5  1  0.500  0.213  0.000  1.0
  Nb  Nb6  1  0.500  0.787  0.500  1.0
  Nb  Nb7  1  0.786  0.500  0.750  1.0
  Co  Co8  1  0.741  0.259  0.375  1.0
  Co  Co9  1  0.741  0.741  0.125  1.0
  Co  Co10  1  0.259  0.259  0.625  1.0
  Co  Co11  1  0.259  0.741  0.875  1.0
  O  O12  1  0.016  0.264  0.254  1.0
  O  O13  1  0.016  0.736  0.246  1.0
  O  O14  1  0.264  0.016  0.996  1.0
  O  O15  1  0.264  0.984  0.504  1.0
  O  O16  1  0.736  0.016  0.004  1.0
  O  O17  1  0.736  0.984  0.496  1.0
  O  O18  1  0.984  0.264  0.746  1.0
  O  O19  1  0.984  0.736  0.754  1.0
  O  O20  1  0.265  0.482  0.016  1.0
  O  O21  1  0.265  0.518  0.484  1.0
  O  O22  1  0.482  0.265  0.234  1.0
  O  O23  1  0.482  0.735  0.266  1.0
  O  O24  1  0.518  0.265  0.766  1.0
  O  O25  1  0.518  0.735  0.734  1.0
  O  O26  1  0.735  0.518  0.516  1.0
  O  O27  1  0.735  0.482  0.984  1.0
[/CIF]
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The compound described by LiNbCoO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. 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 Co(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. Co(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CoO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-62°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Nb(1), and one Co(1) atom to form distorted OLi2NbCo trigonal pyramids that share corners with six equivalent O(1)Li2NbCo trigonal pyramids, corners with six equivalent O(2)LiNb2Co trigonal pyramids,  an edgeedge with one O(1)Li2NbCo trigonal pyramid, and edges with two equivalent O(2)LiNb2Co trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Nb(1), and one Co(1) atom to form distorted OLiNb2Co trigonal pyramids that share corners with six equivalent O(1)Li2NbCo trigonal pyramids, corners with six equivalent O(2)LiNb2Co trigonal pyramids,  an edgeedge with one O(2)LiNb2Co trigonal pyramid, and edges with two equivalent O(1)Li2NbCo trigonal pyramids. is represented by the CIF card [CIF]
data_LiNbCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.169
_cell_length_b   6.170
_cell_length_c   8.496
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   323.385
_cell_formula_units_Z   4
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
  Li  Li0  1  1.000  0.221  0.000  1.0
  Li  Li1  1  1.000  0.779  0.500  1.0
  Li  Li2  1  0.221  0.000  0.250  1.0
  Li  Li3  1  0.779  0.000  0.750  1.0
  Nb  Nb4  1  0.214  0.500  0.250  1.0
  Nb  Nb5  1  0.500  0.213  0.000  1.0
  Nb  Nb6  1  0.500  0.787  0.500  1.0
  Nb  Nb7  1  0.786  0.500  0.750  1.0
  Co  Co8  1  0.741  0.259  0.375  1.0
  Co  Co9  1  0.741  0.741  0.125  1.0
  Co  Co10  1  0.259  0.259  0.625  1.0
  Co  Co11  1  0.259  0.741  0.875  1.0
  O  O12  1  0.016  0.264  0.254  1.0
  O  O13  1  0.016  0.736  0.246  1.0
  O  O14  1  0.264  0.016  0.996  1.0
  O  O15  1  0.264  0.984  0.504  1.0
  O  O16  1  0.736  0.016  0.004  1.0
  O  O17  1  0.736  0.984  0.496  1.0
  O  O18  1  0.984  0.264  0.746  1.0
  O  O19  1  0.984  0.736  0.754  1.0
  O  O20  1  0.265  0.482  0.016  1.0
  O  O21  1  0.265  0.518  0.484  1.0
  O  O22  1  0.482  0.265  0.234  1.0
  O  O23  1  0.482  0.735  0.266  1.0
  O  O24  1  0.518  0.265  0.766  1.0
  O  O25  1  0.518  0.735  0.734  1.0
  O  O26  1  0.735  0.518  0.516  1.0
  O  O27  1  0.735  0.482  0.984  1.0
[/CIF]
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