The crystal structure described by Li6MnCo3(PO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(14), one O(19), one O(3), one O(4), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(20), one O(5), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(11), one O(16), one O(17), one O(21), one O(22), and one O(6) atom. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(13), one O(16), one O(20), one O(22), and one O(23) atom. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(11), one O(15), one O(17), one O(18), one O(20), and one O(24) atom. Mn(1) is bonded to one O(11), one O(13), one O(15), one O(18), one O(22), and one O(6) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(12), one O(14), one O(19), one O(3), and one O(7) atom to form CoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form CoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Co site, Co(3) is bonded to one O(16), one O(17), one O(20), one O(21), one O(23), and one O(24) atom to form distorted CoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, and  a cornercorner with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-45°. In the second P site, P(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, and  a cornercorner with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-43°. In the third P site, P(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, and  a cornercorner with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-48°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, and  a cornercorner with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-46°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, and  a cornercorner with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-45°. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, and  a cornercorner with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-48°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Co(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Co(2) and one P(4) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like 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 3-coordinate geometry to one Li(2), one Co(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Co(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(4), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Co(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Co(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Co(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Co(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(6), one Mn(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Co(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(5), one Mn(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a trigonal pyramidal geometry to one Li(1), one Li(2), one Co(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(6), one Mn(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded to one Li(3), one Li(4), one Li(5), one Co(3), and one P(4) atom to form distorted face-sharing OLi3CoP trigonal bipyramids. In the seventeenth O site, O(17) is bonded to one Li(3), one Li(4), one Li(6), one Co(3), and one P(5) atom to form distorted face-sharing OLi3CoP trigonal bipyramids. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(1), one Li(6), one Mn(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Co(1), and one P(6) atom. In the twentieth O site, O(20) is bonded to one Li(3), one Li(5), one Li(6), one Co(3), and one P(6) atom to form distorted face-sharing OLi3CoP trigonal bipyramids. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one Co(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(5), one Mn(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a distorted T-shaped geometry to one Li(5), one Co(3), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(6), one Co(3), and one P(1) atom. is represented by the CIF card [CIF]
data_Li6MnCo3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.441
_cell_length_b   8.473
_cell_length_c   8.634
_cell_angle_alpha   62.564
_cell_angle_beta   61.756
_cell_angle_gamma   62.435
_symmetry_Int_Tables_number   1
_cell_volume   458.555
_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  0.976  0.008  0.987  1.0
  Li  Li1  1  0.248  0.647  0.858  1.0
  Li  Li2  1  0.524  0.503  0.495  1.0
  Li  Li3  1  0.745  0.349  0.156  1.0
  Li  Li4  1  0.341  0.161  0.731  1.0
  Li  Li5  1  0.159  0.741  0.356  1.0
  Mn  Mn6  1  0.146  0.142  0.150  1.0
  Co  Co7  1  0.855  0.862  0.852  1.0
  Co  Co8  1  0.646  0.648  0.637  1.0
  Co  Co9  1  0.352  0.351  0.350  1.0
  P  P10  1  0.952  0.550  0.246  1.0
  P  P11  1  0.548  0.253  0.951  1.0
  P  P12  1  0.252  0.947  0.552  1.0
  P  P13  1  0.751  0.045  0.460  1.0
  P  P14  1  0.457  0.750  0.041  1.0
  P  P15  1  0.042  0.462  0.745  1.0
  O  O16  1  0.869  0.514  0.692  1.0
  O  O17  1  0.694  0.886  0.486  1.0
  O  O18  1  0.959  0.730  0.077  1.0
  O  O19  1  0.469  0.704  0.882  1.0
  O  O20  1  0.761  0.571  0.404  1.0
  O  O21  1  0.983  0.385  0.190  1.0
  O  O22  1  0.736  0.093  0.931  1.0
  O  O23  1  0.548  0.421  0.771  1.0
  O  O24  1  0.411  0.754  0.579  1.0
  O  O25  1  0.808  0.012  0.619  1.0
  O  O26  1  0.914  0.066  0.265  1.0
  O  O27  1  0.628  0.800  0.998  1.0
  O  O28  1  0.379  0.197  0.987  1.0
  O  O29  1  0.093  0.930  0.745  1.0
  O  O30  1  0.195  0.969  0.399  1.0
  O  O31  1  0.591  0.240  0.437  1.0
  O  O32  1  0.441  0.588  0.229  1.0
  O  O33  1  0.263  0.912  0.074  1.0
  O  O34  1  0.026  0.617  0.803  1.0
  O  O35  1  0.233  0.442  0.579  1.0
  O  O36  1  0.518  0.308  0.115  1.0
  O  O37  1  0.058  0.268  0.896  1.0
  O  O38  1  0.312  0.112  0.517  1.0
  O  O39  1  0.116  0.512  0.309  1.0
[/CIF]
.
The crystal structure described by Li6MnCo3(PO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(14), one O(19), one O(3), one O(4), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(20), one O(5), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(11), one O(16), one O(17), one O(21), one O(22), and one O(6) atom. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(13), one O(16), one O(20), one O(22), and one O(23) atom. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(11), one O(15), one O(17), one O(18), one O(20), and one O(24) atom. Mn(1) is bonded to one O(11), one O(13), one O(15), one O(18), one O(22), and one O(6) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(12), one O(14), one O(19), one O(3), and one O(7) atom to form CoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form CoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Co site, Co(3) is bonded to one O(16), one O(17), one O(20), one O(21), one O(23), and one O(24) atom to form distorted CoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, and  a cornercorner with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-45°. In the second P site, P(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, and  a cornercorner with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-43°. In the third P site, P(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, and  a cornercorner with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-48°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, and  a cornercorner with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-46°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, and  a cornercorner with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-45°. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, and  a cornercorner with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-48°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Co(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Co(2) and one P(4) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like 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 3-coordinate geometry to one Li(2), one Co(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Co(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(4), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Co(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Co(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Co(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Co(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(6), one Mn(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Co(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(5), one Mn(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a trigonal pyramidal geometry to one Li(1), one Li(2), one Co(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(6), one Mn(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded to one Li(3), one Li(4), one Li(5), one Co(3), and one P(4) atom to form distorted face-sharing OLi3CoP trigonal bipyramids. In the seventeenth O site, O(17) is bonded to one Li(3), one Li(4), one Li(6), one Co(3), and one P(5) atom to form distorted face-sharing OLi3CoP trigonal bipyramids. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(1), one Li(6), one Mn(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Co(1), and one P(6) atom. In the twentieth O site, O(20) is bonded to one Li(3), one Li(5), one Li(6), one Co(3), and one P(6) atom to form distorted face-sharing OLi3CoP trigonal bipyramids. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one Co(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(5), one Mn(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a distorted T-shaped geometry to one Li(5), one Co(3), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(6), one Co(3), and one P(1) atom. is represented by the CIF card [CIF]
data_Li6MnCo3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.441
_cell_length_b   8.473
_cell_length_c   8.634
_cell_angle_alpha   62.564
_cell_angle_beta   61.756
_cell_angle_gamma   62.435
_symmetry_Int_Tables_number   1
_cell_volume   458.555
_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  0.976  0.008  0.987  1.0
  Li  Li1  1  0.248  0.647  0.858  1.0
  Li  Li2  1  0.524  0.503  0.495  1.0
  Li  Li3  1  0.745  0.349  0.156  1.0
  Li  Li4  1  0.341  0.161  0.731  1.0
  Li  Li5  1  0.159  0.741  0.356  1.0
  Mn  Mn6  1  0.146  0.142  0.150  1.0
  Co  Co7  1  0.855  0.862  0.852  1.0
  Co  Co8  1  0.646  0.648  0.637  1.0
  Co  Co9  1  0.352  0.351  0.350  1.0
  P  P10  1  0.952  0.550  0.246  1.0
  P  P11  1  0.548  0.253  0.951  1.0
  P  P12  1  0.252  0.947  0.552  1.0
  P  P13  1  0.751  0.045  0.460  1.0
  P  P14  1  0.457  0.750  0.041  1.0
  P  P15  1  0.042  0.462  0.745  1.0
  O  O16  1  0.869  0.514  0.692  1.0
  O  O17  1  0.694  0.886  0.486  1.0
  O  O18  1  0.959  0.730  0.077  1.0
  O  O19  1  0.469  0.704  0.882  1.0
  O  O20  1  0.761  0.571  0.404  1.0
  O  O21  1  0.983  0.385  0.190  1.0
  O  O22  1  0.736  0.093  0.931  1.0
  O  O23  1  0.548  0.421  0.771  1.0
  O  O24  1  0.411  0.754  0.579  1.0
  O  O25  1  0.808  0.012  0.619  1.0
  O  O26  1  0.914  0.066  0.265  1.0
  O  O27  1  0.628  0.800  0.998  1.0
  O  O28  1  0.379  0.197  0.987  1.0
  O  O29  1  0.093  0.930  0.745  1.0
  O  O30  1  0.195  0.969  0.399  1.0
  O  O31  1  0.591  0.240  0.437  1.0
  O  O32  1  0.441  0.588  0.229  1.0
  O  O33  1  0.263  0.912  0.074  1.0
  O  O34  1  0.026  0.617  0.803  1.0
  O  O35  1  0.233  0.442  0.579  1.0
  O  O36  1  0.518  0.308  0.115  1.0
  O  O37  1  0.058  0.268  0.896  1.0
  O  O38  1  0.312  0.112  0.517  1.0
  O  O39  1  0.116  0.512  0.309  1.0
[/CIF]
.