The material described by LiCoPO4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent Co(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 72-78°. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Co(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Co(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(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 edge and corner-sharing OLiCo2P tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCoPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.953
_cell_length_b   4.953
_cell_length_c   6.256
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.582
_symmetry_Int_Tables_number   1
_cell_volume   141.680
_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  0.000  0.000  1.0
  Co  Co1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.330  0.670  0.250  1.0
  Li  Li3  1  0.670  0.330  0.750  1.0
  O  O4  1  0.755  0.245  0.047  1.0
  O  O5  1  0.245  0.755  0.547  1.0
  O  O6  1  0.245  0.755  0.953  1.0
  O  O7  1  0.755  0.245  0.453  1.0
  O  O8  1  0.238  0.306  0.750  1.0
  O  O9  1  0.762  0.694  0.250  1.0
  O  O10  1  0.305  0.238  0.250  1.0
  O  O11  1  0.695  0.762  0.750  1.0
  P  P12  1  0.350  0.650  0.750  1.0
  P  P13  1  0.650  0.350  0.250  1.0
[/CIF]
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The material described by LiCoPO4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent Co(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 72-78°. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Co(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Co(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(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 edge and corner-sharing OLiCo2P tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCoPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.953
_cell_length_b   4.953
_cell_length_c   6.256
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.582
_symmetry_Int_Tables_number   1
_cell_volume   141.680
_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  0.000  0.000  1.0
  Co  Co1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.330  0.670  0.250  1.0
  Li  Li3  1  0.670  0.330  0.750  1.0
  O  O4  1  0.755  0.245  0.047  1.0
  O  O5  1  0.245  0.755  0.547  1.0
  O  O6  1  0.245  0.755  0.953  1.0
  O  O7  1  0.755  0.245  0.453  1.0
  O  O8  1  0.238  0.306  0.750  1.0
  O  O9  1  0.762  0.694  0.250  1.0
  O  O10  1  0.305  0.238  0.250  1.0
  O  O11  1  0.695  0.762  0.750  1.0
  P  P12  1  0.350  0.650  0.750  1.0
  P  P13  1  0.650  0.350  0.250  1.0
[/CIF]
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