The material described by Li6CoCu3(PO4)4 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(11), one O(4), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(12), one O(3), one O(7), and one O(8) atom. In the third Li site, Li(3) is bonded to one O(1), one O(14), one O(2), and one O(6) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with two equivalent Li(4)O4 trigonal pyramids, and  an edgeedge with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 74°. In the fourth Li site, Li(4) is bonded to one O(1), one O(13), one O(2), and one O(5) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with two equivalent Li(3)O4 trigonal pyramids, and  an edgeedge with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 72°. In the fifth Li site, Li(5) is bonded to one O(12), one O(15), one O(16), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the sixth Li site, Li(6) is bonded to one O(11), one O(15), one O(16), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. Co(1) is bonded to one O(1), one O(10), one O(13), one O(14), one O(5), and one O(6) atom to form distorted CoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one P(2)O4 tetrahedra,  an edgeedge with one Li(3)O4 trigonal pyramid, and  an edgeedge with one Li(4)O4 trigonal pyramid. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one O(16), one O(3), one O(4), and one O(7) atom. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one O(2), one O(5), one O(6), and one O(9) atom. In the third Cu site, Cu(3) is bonded in a 3-coordinate geometry to one O(11), one O(12), and one O(8) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(15), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid, and  a cornercorner with one Li(4)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. In the second P site, P(2) is bonded to one O(10), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid, and  an edgeedge with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the third P site, P(3) is bonded to one O(11), one O(12), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(5)O4 tetrahedra and  a cornercorner with one Li(6)O4 tetrahedra. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(16), and one O(2) atom to form PO4 tetrahedra that share corners with two equivalent Co(1)O6 octahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, corners with two equivalent Li(3)O4 trigonal pyramids, and corners with two equivalent Li(4)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 46-48°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal pyramidal geometry to one Li(3), one Li(4), 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(3), one Li(4), one Cu(2), and one P(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(5), one Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(6), one Cu(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(4), one Co(1), one Cu(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(3), one Co(1), one Cu(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Cu(1), and one P(3) atom. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Cu(3), and one P(2) atom to form distorted corner-sharing OLi2CuP trigonal pyramids. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(2) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(6), one Cu(3), and one P(3) atom to form distorted corner-sharing OLi2CuP trigonal pyramids. In the twelfth O site, O(12) is bonded to one Li(2), one Li(5), one Cu(3), and one P(3) atom to form distorted corner-sharing OLi2CuP trigonal pyramids. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(4), one Co(1), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Li(5), one Li(6), and one P(1) atom. In the sixteenth O site, O(16) is bonded to one Li(5), one Li(6), one Cu(1), and one P(4) atom to form distorted corner-sharing OLi2CuP trigonal pyramids. is represented by the CIF file [CIF]
data_Li6CoCu3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.078
_cell_length_b   6.260
_cell_length_c   10.452
_cell_angle_alpha   89.982
_cell_angle_beta   90.928
_cell_angle_gamma   89.864
_symmetry_Int_Tables_number   1
_cell_volume   332.219
_cell_formula_units_Z   1
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  0.103  0.489  0.115  1.0
  Li  Li1  1  0.103  0.011  0.115  1.0
  Li  Li2  1  0.380  0.494  0.633  1.0
  Li  Li3  1  0.380  0.006  0.632  1.0
  Li  Li4  1  0.642  0.996  0.358  1.0
  Li  Li5  1  0.642  0.504  0.358  1.0
  Co  Co6  1  0.921  0.243  0.724  1.0
  Cu  Cu7  1  0.144  0.750  0.341  1.0
  Cu  Cu8  1  0.338  0.751  0.836  1.0
  Cu  Cu9  1  0.647  0.250  0.139  1.0
  P  P10  1  0.131  0.250  0.411  1.0
  P  P11  1  0.385  0.251  0.888  1.0
  P  P12  1  0.598  0.750  0.103  1.0
  P  P13  1  0.872  0.750  0.599  1.0
  O  O14  1  0.210  0.250  0.556  1.0
  O  O15  1  0.176  0.751  0.618  1.0
  O  O16  1  0.255  0.052  0.344  1.0
  O  O17  1  0.255  0.448  0.344  1.0
  O  O18  1  0.257  0.059  0.813  1.0
  O  O19  1  0.257  0.445  0.815  1.0
  O  O20  1  0.299  0.750  0.134  1.0
  O  O21  1  0.285  0.249  0.029  1.0
  O  O22  1  0.642  0.751  0.960  1.0
  O  O23  1  0.687  0.250  0.885  1.0
  O  O24  1  0.735  0.551  0.170  1.0
  O  O25  1  0.734  0.949  0.170  1.0
  O  O26  1  0.751  0.956  0.657  1.0
  O  O27  1  0.754  0.543  0.656  1.0
  O  O28  1  0.830  0.250  0.395  1.0
  O  O29  1  0.801  0.751  0.451  1.0
[/CIF]
.
The material described by Li6CoCu3(PO4)4 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(11), one O(4), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(12), one O(3), one O(7), and one O(8) atom. In the third Li site, Li(3) is bonded to one O(1), one O(14), one O(2), and one O(6) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with two equivalent Li(4)O4 trigonal pyramids, and  an edgeedge with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 74°. In the fourth Li site, Li(4) is bonded to one O(1), one O(13), one O(2), and one O(5) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with two equivalent Li(3)O4 trigonal pyramids, and  an edgeedge with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 72°. In the fifth Li site, Li(5) is bonded to one O(12), one O(15), one O(16), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the sixth Li site, Li(6) is bonded to one O(11), one O(15), one O(16), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. Co(1) is bonded to one O(1), one O(10), one O(13), one O(14), one O(5), and one O(6) atom to form distorted CoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one P(2)O4 tetrahedra,  an edgeedge with one Li(3)O4 trigonal pyramid, and  an edgeedge with one Li(4)O4 trigonal pyramid. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one O(16), one O(3), one O(4), and one O(7) atom. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one O(2), one O(5), one O(6), and one O(9) atom. In the third Cu site, Cu(3) is bonded in a 3-coordinate geometry to one O(11), one O(12), and one O(8) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(15), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid, and  a cornercorner with one Li(4)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. In the second P site, P(2) is bonded to one O(10), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid, and  an edgeedge with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the third P site, P(3) is bonded to one O(11), one O(12), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(5)O4 tetrahedra and  a cornercorner with one Li(6)O4 tetrahedra. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(16), and one O(2) atom to form PO4 tetrahedra that share corners with two equivalent Co(1)O6 octahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, corners with two equivalent Li(3)O4 trigonal pyramids, and corners with two equivalent Li(4)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 46-48°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal pyramidal geometry to one Li(3), one Li(4), 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(3), one Li(4), one Cu(2), and one P(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(5), one Cu(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(6), one Cu(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(4), one Co(1), one Cu(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(3), one Co(1), one Cu(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Cu(1), and one P(3) atom. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Cu(3), and one P(2) atom to form distorted corner-sharing OLi2CuP trigonal pyramids. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(2) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(6), one Cu(3), and one P(3) atom to form distorted corner-sharing OLi2CuP trigonal pyramids. In the twelfth O site, O(12) is bonded to one Li(2), one Li(5), one Cu(3), and one P(3) atom to form distorted corner-sharing OLi2CuP trigonal pyramids. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(4), one Co(1), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Li(5), one Li(6), and one P(1) atom. In the sixteenth O site, O(16) is bonded to one Li(5), one Li(6), one Cu(1), and one P(4) atom to form distorted corner-sharing OLi2CuP trigonal pyramids. is represented by the CIF file [CIF]
data_Li6CoCu3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.078
_cell_length_b   6.260
_cell_length_c   10.452
_cell_angle_alpha   89.982
_cell_angle_beta   90.928
_cell_angle_gamma   89.864
_symmetry_Int_Tables_number   1
_cell_volume   332.219
_cell_formula_units_Z   1
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  0.103  0.489  0.115  1.0
  Li  Li1  1  0.103  0.011  0.115  1.0
  Li  Li2  1  0.380  0.494  0.633  1.0
  Li  Li3  1  0.380  0.006  0.632  1.0
  Li  Li4  1  0.642  0.996  0.358  1.0
  Li  Li5  1  0.642  0.504  0.358  1.0
  Co  Co6  1  0.921  0.243  0.724  1.0
  Cu  Cu7  1  0.144  0.750  0.341  1.0
  Cu  Cu8  1  0.338  0.751  0.836  1.0
  Cu  Cu9  1  0.647  0.250  0.139  1.0
  P  P10  1  0.131  0.250  0.411  1.0
  P  P11  1  0.385  0.251  0.888  1.0
  P  P12  1  0.598  0.750  0.103  1.0
  P  P13  1  0.872  0.750  0.599  1.0
  O  O14  1  0.210  0.250  0.556  1.0
  O  O15  1  0.176  0.751  0.618  1.0
  O  O16  1  0.255  0.052  0.344  1.0
  O  O17  1  0.255  0.448  0.344  1.0
  O  O18  1  0.257  0.059  0.813  1.0
  O  O19  1  0.257  0.445  0.815  1.0
  O  O20  1  0.299  0.750  0.134  1.0
  O  O21  1  0.285  0.249  0.029  1.0
  O  O22  1  0.642  0.751  0.960  1.0
  O  O23  1  0.687  0.250  0.885  1.0
  O  O24  1  0.735  0.551  0.170  1.0
  O  O25  1  0.734  0.949  0.170  1.0
  O  O26  1  0.751  0.956  0.657  1.0
  O  O27  1  0.754  0.543  0.656  1.0
  O  O28  1  0.830  0.250  0.395  1.0
  O  O29  1  0.801  0.751  0.451  1.0
[/CIF]
.