The material described by LiCoCO4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-62°. Co(1) is bonded to one O(4), two equivalent O(1), and three equivalent O(2) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-62°. C(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Co(1), and one C(1) atom to form distorted OLiCo2C tetrahedra that share corners with two equivalent O(1)LiCo2C tetrahedra, corners with five equivalent O(2)LiCo3 trigonal pyramids, and  an edgeedge with one O(2)LiCo3 trigonal pyramid. In the second O site, O(2) is bonded to one Li(1) and three equivalent Co(1) atoms to form distorted OLiCo3 trigonal pyramids that share corners with five equivalent O(1)LiCo2C tetrahedra, corners with two equivalent O(2)LiCo3 trigonal pyramids,  an edgeedge with one O(1)LiCo2C tetrahedra, and edges with two equivalent O(2)LiCo3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Co(1), and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCoCO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.424
_cell_length_b   3.154
_cell_length_c   9.675
_cell_angle_alpha   71.831
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   273.239
_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  0.592  0.428  0.816  1.0
  Li  Li1  1  0.092  0.572  0.684  1.0
  Li  Li2  1  0.908  0.428  0.316  1.0
  Li  Li3  1  0.408  0.572  0.184  1.0
  Co  Co4  1  0.882  0.795  0.949  1.0
  Co  Co5  1  0.382  0.205  0.551  1.0
  Co  Co6  1  0.618  0.795  0.449  1.0
  Co  Co7  1  0.118  0.205  0.051  1.0
  C  C8  1  0.331  0.902  0.862  1.0
  C  C9  1  0.831  0.098  0.638  1.0
  C  C10  1  0.169  0.902  0.362  1.0
  C  C11  1  0.669  0.098  0.138  1.0
  O  O12  1  0.254  0.778  0.985  1.0
  O  O13  1  0.002  0.359  0.885  1.0
  O  O14  1  0.464  0.874  0.871  1.0
  O  O15  1  0.762  0.953  0.761  1.0
  O  O16  1  0.262  0.047  0.739  1.0
  O  O17  1  0.964  0.126  0.629  1.0
  O  O18  1  0.502  0.641  0.615  1.0
  O  O19  1  0.754  0.222  0.515  1.0
  O  O20  1  0.246  0.778  0.485  1.0
  O  O21  1  0.498  0.359  0.385  1.0
  O  O22  1  0.036  0.874  0.371  1.0
  O  O23  1  0.738  0.953  0.261  1.0
  O  O24  1  0.238  0.047  0.239  1.0
  O  O25  1  0.536  0.126  0.129  1.0
  O  O26  1  0.998  0.641  0.115  1.0
  O  O27  1  0.746  0.222  0.015  1.0
[/CIF]
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The material described by LiCoCO4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-62°. Co(1) is bonded to one O(4), two equivalent O(1), and three equivalent O(2) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-62°. C(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Co(1), and one C(1) atom to form distorted OLiCo2C tetrahedra that share corners with two equivalent O(1)LiCo2C tetrahedra, corners with five equivalent O(2)LiCo3 trigonal pyramids, and  an edgeedge with one O(2)LiCo3 trigonal pyramid. In the second O site, O(2) is bonded to one Li(1) and three equivalent Co(1) atoms to form distorted OLiCo3 trigonal pyramids that share corners with five equivalent O(1)LiCo2C tetrahedra, corners with two equivalent O(2)LiCo3 trigonal pyramids,  an edgeedge with one O(1)LiCo2C tetrahedra, and edges with two equivalent O(2)LiCo3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Co(1), and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCoCO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.424
_cell_length_b   3.154
_cell_length_c   9.675
_cell_angle_alpha   71.831
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   273.239
_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  0.592  0.428  0.816  1.0
  Li  Li1  1  0.092  0.572  0.684  1.0
  Li  Li2  1  0.908  0.428  0.316  1.0
  Li  Li3  1  0.408  0.572  0.184  1.0
  Co  Co4  1  0.882  0.795  0.949  1.0
  Co  Co5  1  0.382  0.205  0.551  1.0
  Co  Co6  1  0.618  0.795  0.449  1.0
  Co  Co7  1  0.118  0.205  0.051  1.0
  C  C8  1  0.331  0.902  0.862  1.0
  C  C9  1  0.831  0.098  0.638  1.0
  C  C10  1  0.169  0.902  0.362  1.0
  C  C11  1  0.669  0.098  0.138  1.0
  O  O12  1  0.254  0.778  0.985  1.0
  O  O13  1  0.002  0.359  0.885  1.0
  O  O14  1  0.464  0.874  0.871  1.0
  O  O15  1  0.762  0.953  0.761  1.0
  O  O16  1  0.262  0.047  0.739  1.0
  O  O17  1  0.964  0.126  0.629  1.0
  O  O18  1  0.502  0.641  0.615  1.0
  O  O19  1  0.754  0.222  0.515  1.0
  O  O20  1  0.246  0.778  0.485  1.0
  O  O21  1  0.498  0.359  0.385  1.0
  O  O22  1  0.036  0.874  0.371  1.0
  O  O23  1  0.738  0.953  0.261  1.0
  O  O24  1  0.238  0.047  0.239  1.0
  O  O25  1  0.536  0.126  0.129  1.0
  O  O26  1  0.998  0.641  0.115  1.0
  O  O27  1  0.746  0.222  0.015  1.0
[/CIF]
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