The material structure described by LiCoPO4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. Co(1) is bonded to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CoO7 pentagonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra, edges with three equivalent Co(1)O7 pentagonal bipyramids, and edges with two equivalent 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 three equivalent Co(1)O7 pentagonal bipyramids and edges with two equivalent Co(1)O7 pentagonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Co(1), and one P(1) atom. 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 4-coordinate geometry to one Li(1), two equivalent Co(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent 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   5.139
_cell_length_b   9.555
_cell_length_c   6.077
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   83.893
_symmetry_Int_Tables_number   1
_cell_volume   296.725
_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  0.159  0.928  0.639  1.0
  Li  Li1  1  0.341  0.572  0.139  1.0
  Li  Li2  1  0.659  0.428  0.861  1.0
  Li  Li3  1  0.841  0.072  0.361  1.0
  Co  Co4  1  0.296  0.158  0.112  1.0
  Co  Co5  1  0.796  0.658  0.388  1.0
  Co  Co6  1  0.204  0.342  0.612  1.0
  Co  Co7  1  0.704  0.842  0.888  1.0
  P  P8  1  0.257  0.637  0.649  1.0
  P  P9  1  0.243  0.863  0.149  1.0
  P  P10  1  0.757  0.137  0.851  1.0
  P  P11  1  0.743  0.363  0.351  1.0
  O  O12  1  0.006  0.745  0.665  1.0
  O  O13  1  0.506  0.245  0.835  1.0
  O  O14  1  0.494  0.755  0.165  1.0
  O  O15  1  0.994  0.255  0.335  1.0
  O  O16  1  1.000  0.779  0.139  1.0
  O  O17  1  0.500  0.279  0.361  1.0
  O  O18  1  0.500  0.721  0.639  1.0
  O  O19  1  0.000  0.221  0.861  1.0
  O  O20  1  0.218  0.553  0.434  1.0
  O  O21  1  0.282  0.947  0.934  1.0
  O  O22  1  0.718  0.053  0.066  1.0
  O  O23  1  0.782  0.447  0.566  1.0
  O  O24  1  0.281  0.525  0.834  1.0
  O  O25  1  0.219  0.975  0.335  1.0
  O  O26  1  0.781  0.025  0.665  1.0
  O  O27  1  0.719  0.475  0.165  1.0
[/CIF]
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The material structure described by LiCoPO4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. Co(1) is bonded to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CoO7 pentagonal bipyramids that share corners with three equivalent P(1)O4 tetrahedra, edges with three equivalent Co(1)O7 pentagonal bipyramids, and edges with two equivalent 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 three equivalent Co(1)O7 pentagonal bipyramids and edges with two equivalent Co(1)O7 pentagonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Co(1), and one P(1) atom. 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 4-coordinate geometry to one Li(1), two equivalent Co(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent 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   5.139
_cell_length_b   9.555
_cell_length_c   6.077
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   83.893
_symmetry_Int_Tables_number   1
_cell_volume   296.725
_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  0.159  0.928  0.639  1.0
  Li  Li1  1  0.341  0.572  0.139  1.0
  Li  Li2  1  0.659  0.428  0.861  1.0
  Li  Li3  1  0.841  0.072  0.361  1.0
  Co  Co4  1  0.296  0.158  0.112  1.0
  Co  Co5  1  0.796  0.658  0.388  1.0
  Co  Co6  1  0.204  0.342  0.612  1.0
  Co  Co7  1  0.704  0.842  0.888  1.0
  P  P8  1  0.257  0.637  0.649  1.0
  P  P9  1  0.243  0.863  0.149  1.0
  P  P10  1  0.757  0.137  0.851  1.0
  P  P11  1  0.743  0.363  0.351  1.0
  O  O12  1  0.006  0.745  0.665  1.0
  O  O13  1  0.506  0.245  0.835  1.0
  O  O14  1  0.494  0.755  0.165  1.0
  O  O15  1  0.994  0.255  0.335  1.0
  O  O16  1  1.000  0.779  0.139  1.0
  O  O17  1  0.500  0.279  0.361  1.0
  O  O18  1  0.500  0.721  0.639  1.0
  O  O19  1  0.000  0.221  0.861  1.0
  O  O20  1  0.218  0.553  0.434  1.0
  O  O21  1  0.282  0.947  0.934  1.0
  O  O22  1  0.718  0.053  0.066  1.0
  O  O23  1  0.782  0.447  0.566  1.0
  O  O24  1  0.281  0.525  0.834  1.0
  O  O25  1  0.219  0.975  0.335  1.0
  O  O26  1  0.781  0.025  0.665  1.0
  O  O27  1  0.719  0.475  0.165  1.0
[/CIF]
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