The material described by LiCoPO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent Co(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 74-79°. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with six equivalent Co(1)O6 octahedra and corners with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-53°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Co(1), and one P(1) atom to form distorted corner-sharing OLiCo2P tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Co(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), 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   4.925
_cell_length_b   9.099
_cell_length_c   6.416
_cell_angle_alpha   89.998
_cell_angle_beta   90.005
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   287.544
_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  0.460  0.162  0.750  1.0
  Li  Li1  1  0.960  0.338  0.250  1.0
  Li  Li2  1  0.040  0.662  0.750  1.0
  Li  Li3  1  0.540  0.838  0.250  1.0
  Co  Co4  1  1.000  0.000  0.500  1.0
  Co  Co5  1  0.500  0.500  0.500  1.0
  Co  Co6  1  1.000  0.000  0.000  1.0
  Co  Co7  1  0.500  0.500  1.000  1.0
  P  P8  1  0.471  0.179  0.250  1.0
  P  P9  1  0.971  0.321  0.750  1.0
  P  P10  1  0.029  0.679  0.250  1.0
  P  P11  1  0.529  0.821  0.750  1.0
  O  O12  1  0.778  0.135  0.250  1.0
  O  O13  1  0.278  0.365  0.750  1.0
  O  O14  1  0.722  0.635  0.250  1.0
  O  O15  1  0.222  0.865  0.750  1.0
  O  O16  1  0.924  0.149  0.750  1.0
  O  O17  1  0.424  0.351  0.250  1.0
  O  O18  1  0.576  0.649  0.750  1.0
  O  O19  1  0.076  0.851  0.250  1.0
  O  O20  1  0.335  0.120  0.050  1.0
  O  O21  1  0.335  0.120  0.450  1.0
  O  O22  1  0.835  0.380  0.550  1.0
  O  O23  1  0.835  0.380  0.950  1.0
  O  O24  1  0.165  0.620  0.050  1.0
  O  O25  1  0.165  0.620  0.450  1.0
  O  O26  1  0.665  0.880  0.550  1.0
  O  O27  1  0.665  0.880  0.950  1.0
[/CIF]
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The material described by LiCoPO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent Co(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 74-79°. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with six equivalent Co(1)O6 octahedra and corners with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-53°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Co(1), and one P(1) atom to form distorted corner-sharing OLiCo2P tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Co(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), 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   4.925
_cell_length_b   9.099
_cell_length_c   6.416
_cell_angle_alpha   89.998
_cell_angle_beta   90.005
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   287.544
_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  0.460  0.162  0.750  1.0
  Li  Li1  1  0.960  0.338  0.250  1.0
  Li  Li2  1  0.040  0.662  0.750  1.0
  Li  Li3  1  0.540  0.838  0.250  1.0
  Co  Co4  1  1.000  0.000  0.500  1.0
  Co  Co5  1  0.500  0.500  0.500  1.0
  Co  Co6  1  1.000  0.000  0.000  1.0
  Co  Co7  1  0.500  0.500  1.000  1.0
  P  P8  1  0.471  0.179  0.250  1.0
  P  P9  1  0.971  0.321  0.750  1.0
  P  P10  1  0.029  0.679  0.250  1.0
  P  P11  1  0.529  0.821  0.750  1.0
  O  O12  1  0.778  0.135  0.250  1.0
  O  O13  1  0.278  0.365  0.750  1.0
  O  O14  1  0.722  0.635  0.250  1.0
  O  O15  1  0.222  0.865  0.750  1.0
  O  O16  1  0.924  0.149  0.750  1.0
  O  O17  1  0.424  0.351  0.250  1.0
  O  O18  1  0.576  0.649  0.750  1.0
  O  O19  1  0.076  0.851  0.250  1.0
  O  O20  1  0.335  0.120  0.050  1.0
  O  O21  1  0.335  0.120  0.450  1.0
  O  O22  1  0.835  0.380  0.550  1.0
  O  O23  1  0.835  0.380  0.950  1.0
  O  O24  1  0.165  0.620  0.050  1.0
  O  O25  1  0.165  0.620  0.450  1.0
  O  O26  1  0.665  0.880  0.550  1.0
  O  O27  1  0.665  0.880  0.950  1.0
[/CIF]
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