The crystal structure described by Li2CoPHO5 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(5) atom. There are two inequivalent Co sites. In the first Co site, 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 two equivalent Co(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Co(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Co(1)O6 octahedra and corners with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-56°. H(1) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one Co(1), one Co(2), and one H(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), 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(1), one Li(2), one 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(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Co(2), and one P(1) atom. is represented by the CIF file [CIF]
data_Li2CoPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.376
_cell_length_b   5.511
_cell_length_c   7.520
_cell_angle_alpha   109.135
_cell_angle_beta   109.887
_cell_angle_gamma   94.006
_symmetry_Int_Tables_number   1
_cell_volume   193.779
_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  0.500  1.0
  Co  Co1  1  0.000  0.000  0.000  1.0
  H  H2  1  0.696  0.898  0.631  1.0
  H  H3  1  0.304  0.102  0.369  1.0
  Li  Li4  1  0.483  0.867  0.159  1.0
  Li  Li5  1  0.517  0.133  0.841  1.0
  Li  Li6  1  0.228  0.607  0.298  1.0
  Li  Li7  1  0.772  0.393  0.702  1.0
  O  O8  1  0.165  0.945  0.274  1.0
  O  O9  1  0.835  0.055  0.726  1.0
  O  O10  1  0.264  0.751  0.593  1.0
  O  O11  1  0.736  0.249  0.407  1.0
  O  O12  1  0.651  0.670  0.336  1.0
  O  O13  1  0.349  0.330  0.664  1.0
  O  O14  1  0.611  0.774  0.925  1.0
  O  O15  1  0.389  0.226  0.075  1.0
  O  O16  1  0.119  0.648  0.857  1.0
  O  O17  1  0.881  0.352  0.143  1.0
  P  P18  1  0.329  0.623  0.757  1.0
  P  P19  1  0.671  0.377  0.243  1.0
[/CIF]
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The crystal structure described by Li2CoPHO5 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(5) atom. There are two inequivalent Co sites. In the first Co site, 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 two equivalent Co(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Co(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Co(1)O6 octahedra and corners with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-56°. H(1) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one Co(1), one Co(2), and one H(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), 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(1), one Li(2), one 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(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Co(2), and one P(1) atom. is represented by the CIF file [CIF]
data_Li2CoPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.376
_cell_length_b   5.511
_cell_length_c   7.520
_cell_angle_alpha   109.135
_cell_angle_beta   109.887
_cell_angle_gamma   94.006
_symmetry_Int_Tables_number   1
_cell_volume   193.779
_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  0.500  1.0
  Co  Co1  1  0.000  0.000  0.000  1.0
  H  H2  1  0.696  0.898  0.631  1.0
  H  H3  1  0.304  0.102  0.369  1.0
  Li  Li4  1  0.483  0.867  0.159  1.0
  Li  Li5  1  0.517  0.133  0.841  1.0
  Li  Li6  1  0.228  0.607  0.298  1.0
  Li  Li7  1  0.772  0.393  0.702  1.0
  O  O8  1  0.165  0.945  0.274  1.0
  O  O9  1  0.835  0.055  0.726  1.0
  O  O10  1  0.264  0.751  0.593  1.0
  O  O11  1  0.736  0.249  0.407  1.0
  O  O12  1  0.651  0.670  0.336  1.0
  O  O13  1  0.349  0.330  0.664  1.0
  O  O14  1  0.611  0.774  0.925  1.0
  O  O15  1  0.389  0.226  0.075  1.0
  O  O16  1  0.119  0.648  0.857  1.0
  O  O17  1  0.881  0.352  0.143  1.0
  P  P18  1  0.329  0.623  0.757  1.0
  P  P19  1  0.671  0.377  0.243  1.0
[/CIF]
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