The material structure described by Li2MgCo3O8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Co(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-16°. Mg(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-16°. 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 edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a see-saw-like geometry to one Li(2), one Mg(1), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Mg(1), one Co(1), and one Co(2) atom to form a mixture of corner and edge-sharing OLi2MgCo2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MgCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.735
_cell_length_b   5.735
_cell_length_c   5.855
_cell_angle_alpha   118.335
_cell_angle_beta   90.864
_cell_angle_gamma   119.942
_symmetry_Int_Tables_number   1
_cell_volume   138.635
_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
  Co  Co0  1  1.000  0.500  1.000  1.0
  Co  Co1  1  0.500  0.000  0.000  1.0
  Co  Co2  1  0.500  0.500  1.000  1.0
  Li  Li3  1  0.000  0.500  0.500  1.0
  Li  Li4  1  0.500  1.000  0.500  1.0
  Mg  Mg5  1  1.000  0.000  0.000  1.0
  O  O6  1  0.261  0.534  0.795  1.0
  O  O7  1  0.739  0.466  0.205  1.0
  O  O8  1  0.752  0.048  0.800  1.0
  O  O9  1  0.248  0.952  0.200  1.0
  O  O10  1  0.286  0.040  0.794  1.0
  O  O11  1  0.754  0.507  0.794  1.0
  O  O12  1  0.246  0.493  0.206  1.0
  O  O13  1  0.714  0.960  0.206  1.0
[/CIF]
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The material structure described by Li2MgCo3O8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Co(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-16°. Mg(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-16°. 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 edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a see-saw-like geometry to one Li(2), one Mg(1), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Mg(1), one Co(1), and one Co(2) atom to form a mixture of corner and edge-sharing OLi2MgCo2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MgCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.735
_cell_length_b   5.735
_cell_length_c   5.855
_cell_angle_alpha   118.335
_cell_angle_beta   90.864
_cell_angle_gamma   119.942
_symmetry_Int_Tables_number   1
_cell_volume   138.635
_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
  Co  Co0  1  1.000  0.500  1.000  1.0
  Co  Co1  1  0.500  0.000  0.000  1.0
  Co  Co2  1  0.500  0.500  1.000  1.0
  Li  Li3  1  0.000  0.500  0.500  1.0
  Li  Li4  1  0.500  1.000  0.500  1.0
  Mg  Mg5  1  1.000  0.000  0.000  1.0
  O  O6  1  0.261  0.534  0.795  1.0
  O  O7  1  0.739  0.466  0.205  1.0
  O  O8  1  0.752  0.048  0.800  1.0
  O  O9  1  0.248  0.952  0.200  1.0
  O  O10  1  0.286  0.040  0.794  1.0
  O  O11  1  0.754  0.507  0.794  1.0
  O  O12  1  0.246  0.493  0.206  1.0
  O  O13  1  0.714  0.960  0.206  1.0
[/CIF]
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