The compound described by LiCoPO4 crystallizes in the hexagonal P6_3 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 trigonal pyramids that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 66-73°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form distorted CoO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra, edges with three equivalent Li(1)O4 trigonal pyramids, and  a faceface with one Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra, corners with six equivalent Li(1)O4 trigonal pyramids, and  a faceface with one Co(1)O6 octahedra. In the third Co site, Co(3) is bonded in a distorted T-shaped geometry to three equivalent O(1) atoms. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and corners with four equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 39-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Co(3), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Co(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Co(1), one Co(2), and one P(1) atom. is represented by the CIF file [CIF]
data_LiCoPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.478
_cell_length_b   8.478
_cell_length_c   7.487
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   466.027
_cell_formula_units_Z   6
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  0.013  0.682  0.407  1.0
  Li  Li1  1  0.318  0.331  0.407  1.0
  Li  Li2  1  0.669  0.987  0.407  1.0
  Li  Li3  1  0.331  0.013  0.907  1.0
  Li  Li4  1  0.682  0.669  0.907  1.0
  Li  Li5  1  0.987  0.318  0.907  1.0
  Co  Co6  1  0.333  0.667  0.297  1.0
  Co  Co7  1  0.333  0.667  0.700  1.0
  Co  Co8  1  0.000  0.000  0.140  1.0
  Co  Co9  1  0.000  0.000  0.640  1.0
  Co  Co10  1  0.667  0.333  0.797  1.0
  Co  Co11  1  0.667  0.333  0.200  1.0
  P  P12  1  0.037  0.676  0.006  1.0
  P  P13  1  0.324  0.361  0.006  1.0
  P  P14  1  0.639  0.963  0.006  1.0
  P  P15  1  0.361  0.037  0.506  1.0
  P  P16  1  0.676  0.639  0.506  1.0
  P  P17  1  0.963  0.324  0.506  1.0
  O  O18  1  0.146  0.930  0.504  1.0
  O  O19  1  0.144  0.722  0.183  1.0
  O  O20  1  0.173  0.743  0.848  1.0
  O  O21  1  0.106  0.528  0.496  1.0
  O  O22  1  0.422  0.894  0.496  1.0
  O  O23  1  0.070  0.216  0.504  1.0
  O  O24  1  0.257  0.430  0.848  1.0
  O  O25  1  0.278  0.422  0.183  1.0
  O  O26  1  0.216  0.146  0.004  1.0
  O  O27  1  0.578  0.856  0.183  1.0
  O  O28  1  0.570  0.827  0.848  1.0
  O  O29  1  0.472  0.578  0.496  1.0
  O  O30  1  0.528  0.422  0.996  1.0
  O  O31  1  0.430  0.173  0.348  1.0
  O  O32  1  0.422  0.144  0.683  1.0
  O  O33  1  0.784  0.854  0.504  1.0
  O  O34  1  0.722  0.578  0.683  1.0
  O  O35  1  0.743  0.570  0.348  1.0
  O  O36  1  0.930  0.784  0.004  1.0
  O  O37  1  0.578  0.106  0.996  1.0
  O  O38  1  0.894  0.472  0.996  1.0
  O  O39  1  0.827  0.257  0.348  1.0
  O  O40  1  0.856  0.278  0.683  1.0
  O  O41  1  0.854  0.070  0.004  1.0
[/CIF]
.
The compound described by LiCoPO4 crystallizes in the hexagonal P6_3 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 trigonal pyramids that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 66-73°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form distorted CoO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra, edges with three equivalent Li(1)O4 trigonal pyramids, and  a faceface with one Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra, corners with six equivalent Li(1)O4 trigonal pyramids, and  a faceface with one Co(1)O6 octahedra. In the third Co site, Co(3) is bonded in a distorted T-shaped geometry to three equivalent O(1) atoms. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and corners with four equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 39-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Co(3), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Co(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Co(1), one Co(2), and one P(1) atom. is represented by the CIF file [CIF]
data_LiCoPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.478
_cell_length_b   8.478
_cell_length_c   7.487
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   466.027
_cell_formula_units_Z   6
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  0.013  0.682  0.407  1.0
  Li  Li1  1  0.318  0.331  0.407  1.0
  Li  Li2  1  0.669  0.987  0.407  1.0
  Li  Li3  1  0.331  0.013  0.907  1.0
  Li  Li4  1  0.682  0.669  0.907  1.0
  Li  Li5  1  0.987  0.318  0.907  1.0
  Co  Co6  1  0.333  0.667  0.297  1.0
  Co  Co7  1  0.333  0.667  0.700  1.0
  Co  Co8  1  0.000  0.000  0.140  1.0
  Co  Co9  1  0.000  0.000  0.640  1.0
  Co  Co10  1  0.667  0.333  0.797  1.0
  Co  Co11  1  0.667  0.333  0.200  1.0
  P  P12  1  0.037  0.676  0.006  1.0
  P  P13  1  0.324  0.361  0.006  1.0
  P  P14  1  0.639  0.963  0.006  1.0
  P  P15  1  0.361  0.037  0.506  1.0
  P  P16  1  0.676  0.639  0.506  1.0
  P  P17  1  0.963  0.324  0.506  1.0
  O  O18  1  0.146  0.930  0.504  1.0
  O  O19  1  0.144  0.722  0.183  1.0
  O  O20  1  0.173  0.743  0.848  1.0
  O  O21  1  0.106  0.528  0.496  1.0
  O  O22  1  0.422  0.894  0.496  1.0
  O  O23  1  0.070  0.216  0.504  1.0
  O  O24  1  0.257  0.430  0.848  1.0
  O  O25  1  0.278  0.422  0.183  1.0
  O  O26  1  0.216  0.146  0.004  1.0
  O  O27  1  0.578  0.856  0.183  1.0
  O  O28  1  0.570  0.827  0.848  1.0
  O  O29  1  0.472  0.578  0.496  1.0
  O  O30  1  0.528  0.422  0.996  1.0
  O  O31  1  0.430  0.173  0.348  1.0
  O  O32  1  0.422  0.144  0.683  1.0
  O  O33  1  0.784  0.854  0.504  1.0
  O  O34  1  0.722  0.578  0.683  1.0
  O  O35  1  0.743  0.570  0.348  1.0
  O  O36  1  0.930  0.784  0.004  1.0
  O  O37  1  0.578  0.106  0.996  1.0
  O  O38  1  0.894  0.472  0.996  1.0
  O  O39  1  0.827  0.257  0.348  1.0
  O  O40  1  0.856  0.278  0.683  1.0
  O  O41  1  0.854  0.070  0.004  1.0
[/CIF]
.