The material structure described by LiCoPO4 is Chalcostibite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra and corners with four equivalent Co(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded in a distorted square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. Co(1) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form distorted CoO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with two equivalent Co(1)O5 trigonal bipyramids, and  an edgeedge with one P(1)O4 tetrahedra. 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 Li(1)O4 tetrahedra, corners with three equivalent Co(1)O5 trigonal bipyramids, and  an edgeedge with one Co(1)O5 trigonal bipyramid. There are four 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 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 4-coordinate geometry to one Li(2), two equivalent Co(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCoPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.806
_cell_length_b   5.218
_cell_length_c   7.574
_cell_angle_alpha   76.374
_cell_angle_beta   90.000
_cell_angle_gamma   117.419
_symmetry_Int_Tables_number   1
_cell_volume   162.543
_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  0.301  0.670  0.805  1.0
  Co  Co1  1  0.631  0.330  0.195  1.0
  Li  Li2  1  0.907  0.000  0.500  1.0
  Li  Li3  1  0.968  1.000  1.000  1.0
  O  O4  1  0.938  0.649  0.649  1.0
  O  O5  1  0.288  0.351  0.351  1.0
  O  O6  1  0.579  0.919  0.317  1.0
  O  O7  1  0.660  0.081  0.683  1.0
  O  O8  1  0.515  0.687  0.046  1.0
  O  O9  1  0.827  0.313  0.954  1.0
  O  O10  1  0.049  0.696  0.200  1.0
  O  O11  1  0.353  0.304  0.800  1.0
  P  P12  1  0.351  0.664  0.235  1.0
  P  P13  1  0.686  0.336  0.765  1.0
[/CIF]
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The material structure described by LiCoPO4 is Chalcostibite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra and corners with four equivalent Co(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded in a distorted square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. Co(1) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form distorted CoO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with two equivalent Co(1)O5 trigonal bipyramids, and  an edgeedge with one P(1)O4 tetrahedra. 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 Li(1)O4 tetrahedra, corners with three equivalent Co(1)O5 trigonal bipyramids, and  an edgeedge with one Co(1)O5 trigonal bipyramid. There are four 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 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 4-coordinate geometry to one Li(2), two equivalent Co(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCoPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.806
_cell_length_b   5.218
_cell_length_c   7.574
_cell_angle_alpha   76.374
_cell_angle_beta   90.000
_cell_angle_gamma   117.419
_symmetry_Int_Tables_number   1
_cell_volume   162.543
_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  0.301  0.670  0.805  1.0
  Co  Co1  1  0.631  0.330  0.195  1.0
  Li  Li2  1  0.907  0.000  0.500  1.0
  Li  Li3  1  0.968  1.000  1.000  1.0
  O  O4  1  0.938  0.649  0.649  1.0
  O  O5  1  0.288  0.351  0.351  1.0
  O  O6  1  0.579  0.919  0.317  1.0
  O  O7  1  0.660  0.081  0.683  1.0
  O  O8  1  0.515  0.687  0.046  1.0
  O  O9  1  0.827  0.313  0.954  1.0
  O  O10  1  0.049  0.696  0.200  1.0
  O  O11  1  0.353  0.304  0.800  1.0
  P  P12  1  0.351  0.664  0.235  1.0
  P  P13  1  0.686  0.336  0.765  1.0
[/CIF]
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