The material described by MgTi2(CoO2)4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(5), two equivalent O(1), and two equivalent O(6) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(1), and two equivalent O(6) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a tetrahedral geometry to one O(4), one O(5), and two equivalent O(6) atoms. In the second Co site, Co(2) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the third Co site, Co(3) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Co(2) atom to form OMgTi2Co tetrahedra that share  a cornercorner with one O(1)MgTi2Co tetrahedra, corners with two equivalent O(2)MgCo3 tetrahedra, corners with two equivalent O(3)MgCo3 tetrahedra, and  a faceface with one O(1)MgTi2Co tetrahedra. In the second O site, O(2) is bonded to one Mg(1), one Co(2), and two equivalent Co(3) atoms to form distorted OMgCo3 tetrahedra that share  a cornercorner with one O(3)MgCo3 tetrahedra, corners with four equivalent O(1)MgTi2Co tetrahedra, and  a faceface with one O(3)MgCo3 tetrahedra. In the third O site, O(3) is bonded to one Mg(1), one Co(2), and two equivalent Co(3) atoms to form distorted OMgCo3 tetrahedra that share  a cornercorner with one O(2)MgCo3 tetrahedra, corners with four equivalent O(1)MgTi2Co tetrahedra, and  a faceface with one O(2)MgCo3 tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ti(2), one Co(1), and two equivalent Co(3) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ti(1), one Co(1), and two equivalent Co(3) atoms. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Co(1), and one Co(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.826
_cell_length_b   6.819
_cell_length_c   5.876
_cell_angle_alpha   64.494
_cell_angle_beta   64.476
_cell_angle_gamma   50.895
_symmetry_Int_Tables_number   1
_cell_volume   186.519
_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
  Mg  Mg0  1  0.507  0.511  0.491  1.0
  Ti  Ti1  1  0.052  0.569  0.689  1.0
  Ti  Ti2  1  0.571  0.051  0.689  1.0
  Co  Co3  1  0.002  0.000  0.999  1.0
  Co  Co4  1  0.237  0.240  0.261  1.0
  Co  Co5  1  0.685  0.683  0.059  1.0
  Co  Co6  1  0.684  0.684  0.573  1.0
  O  O7  1  0.359  0.359  0.431  1.0
  O  O8  1  0.408  0.867  0.363  1.0
  O  O9  1  0.358  0.359  0.851  1.0
  O  O10  1  0.865  0.407  0.364  1.0
  O  O11  1  0.389  0.890  0.861  1.0
  O  O12  1  0.890  0.387  0.861  1.0
  O  O13  1  0.872  0.871  0.405  1.0
  O  O14  1  0.872  0.871  0.851  1.0
[/CIF]
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The material described by MgTi2(CoO2)4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(5), two equivalent O(1), and two equivalent O(6) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(1), and two equivalent O(6) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a tetrahedral geometry to one O(4), one O(5), and two equivalent O(6) atoms. In the second Co site, Co(2) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the third Co site, Co(3) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Co(2) atom to form OMgTi2Co tetrahedra that share  a cornercorner with one O(1)MgTi2Co tetrahedra, corners with two equivalent O(2)MgCo3 tetrahedra, corners with two equivalent O(3)MgCo3 tetrahedra, and  a faceface with one O(1)MgTi2Co tetrahedra. In the second O site, O(2) is bonded to one Mg(1), one Co(2), and two equivalent Co(3) atoms to form distorted OMgCo3 tetrahedra that share  a cornercorner with one O(3)MgCo3 tetrahedra, corners with four equivalent O(1)MgTi2Co tetrahedra, and  a faceface with one O(3)MgCo3 tetrahedra. In the third O site, O(3) is bonded to one Mg(1), one Co(2), and two equivalent Co(3) atoms to form distorted OMgCo3 tetrahedra that share  a cornercorner with one O(2)MgCo3 tetrahedra, corners with four equivalent O(1)MgTi2Co tetrahedra, and  a faceface with one O(2)MgCo3 tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ti(2), one Co(1), and two equivalent Co(3) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ti(1), one Co(1), and two equivalent Co(3) atoms. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Co(1), and one Co(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.826
_cell_length_b   6.819
_cell_length_c   5.876
_cell_angle_alpha   64.494
_cell_angle_beta   64.476
_cell_angle_gamma   50.895
_symmetry_Int_Tables_number   1
_cell_volume   186.519
_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
  Mg  Mg0  1  0.507  0.511  0.491  1.0
  Ti  Ti1  1  0.052  0.569  0.689  1.0
  Ti  Ti2  1  0.571  0.051  0.689  1.0
  Co  Co3  1  0.002  0.000  0.999  1.0
  Co  Co4  1  0.237  0.240  0.261  1.0
  Co  Co5  1  0.685  0.683  0.059  1.0
  Co  Co6  1  0.684  0.684  0.573  1.0
  O  O7  1  0.359  0.359  0.431  1.0
  O  O8  1  0.408  0.867  0.363  1.0
  O  O9  1  0.358  0.359  0.851  1.0
  O  O10  1  0.865  0.407  0.364  1.0
  O  O11  1  0.389  0.890  0.861  1.0
  O  O12  1  0.890  0.387  0.861  1.0
  O  O13  1  0.872  0.871  0.405  1.0
  O  O14  1  0.872  0.871  0.851  1.0
[/CIF]
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