The structure described by LiCoPO4 crystallizes in the trigonal R-3 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1) and three equivalent O(2) atoms. Co(1) is bonded to six equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent Co(1)O6 octahedra. P(1) is bonded to one O(1) and three equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Co(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiCo2P trigonal pyramids. is represented by the CIF file [CIF]
data_LiCoPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.891
_cell_length_b   4.891
_cell_length_c   8.360
_cell_angle_alpha   90.009
_cell_angle_beta   107.000
_cell_angle_gamma   119.997
_symmetry_Int_Tables_number   1
_cell_volume   163.035
_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  0.742  0.871  0.613  1.0
  Co  Co1  1  0.107  0.553  0.660  1.0
  Li  Li2  1  0.989  0.995  0.984  1.0
  Li  Li3  1  0.860  0.430  0.289  1.0
  O  O4  1  0.703  0.351  0.054  1.0
  O  O5  1  0.147  0.073  0.220  1.0
  O  O6  1  0.634  0.182  0.479  1.0
  O  O7  1  0.822  0.580  0.795  1.0
  O  O8  1  0.215  0.242  0.795  1.0
  O  O9  1  0.297  0.452  0.479  1.0
  O  O10  1  0.027  0.845  0.479  1.0
  O  O11  1  0.552  0.972  0.795  1.0
  P  P12  1  0.274  0.137  0.410  1.0
  P  P13  1  0.575  0.288  0.863  1.0
[/CIF]
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The structure described by LiCoPO4 crystallizes in the trigonal R-3 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1) and three equivalent O(2) atoms. Co(1) is bonded to six equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent Co(1)O6 octahedra. P(1) is bonded to one O(1) and three equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Co(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiCo2P trigonal pyramids. is represented by the CIF file [CIF]
data_LiCoPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.891
_cell_length_b   4.891
_cell_length_c   8.360
_cell_angle_alpha   90.009
_cell_angle_beta   107.000
_cell_angle_gamma   119.997
_symmetry_Int_Tables_number   1
_cell_volume   163.035
_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  0.742  0.871  0.613  1.0
  Co  Co1  1  0.107  0.553  0.660  1.0
  Li  Li2  1  0.989  0.995  0.984  1.0
  Li  Li3  1  0.860  0.430  0.289  1.0
  O  O4  1  0.703  0.351  0.054  1.0
  O  O5  1  0.147  0.073  0.220  1.0
  O  O6  1  0.634  0.182  0.479  1.0
  O  O7  1  0.822  0.580  0.795  1.0
  O  O8  1  0.215  0.242  0.795  1.0
  O  O9  1  0.297  0.452  0.479  1.0
  O  O10  1  0.027  0.845  0.479  1.0
  O  O11  1  0.552  0.972  0.795  1.0
  P  P12  1  0.274  0.137  0.410  1.0
  P  P13  1  0.575  0.288  0.863  1.0
[/CIF]
.