The material described by MgTi2(CoO3)2 crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with six equivalent Ti(1)O6 octahedra, and faces with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with nine equivalent Co(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. Co(1) is bonded to six equivalent O(1) atoms to form distorted CoO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with nine equivalent Ti(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra,  a faceface with one Mg(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. O(1) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Ti(1), and two equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.832
_cell_length_b   5.832
_cell_length_c   5.832
_cell_angle_alpha   52.951
_cell_angle_beta   52.951
_cell_angle_gamma   52.951
_symmetry_Int_Tables_number   1
_cell_volume   117.064
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.849  0.849  0.849  1.0
  Ti  Ti2  1  0.151  0.151  0.151  1.0
  Co  Co3  1  0.678  0.678  0.678  1.0
  Co  Co4  1  0.322  0.322  0.322  1.0
  O  O5  1  0.567  0.913  0.236  1.0
  O  O6  1  0.236  0.567  0.913  1.0
  O  O7  1  0.913  0.236  0.567  1.0
  O  O8  1  0.433  0.087  0.764  1.0
  O  O9  1  0.764  0.433  0.087  1.0
  O  O10  1  0.087  0.764  0.433  1.0
[/CIF]
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The material described by MgTi2(CoO3)2 crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with six equivalent Ti(1)O6 octahedra, and faces with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with nine equivalent Co(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. Co(1) is bonded to six equivalent O(1) atoms to form distorted CoO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with nine equivalent Ti(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra,  a faceface with one Mg(1)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. O(1) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Ti(1), and two equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.832
_cell_length_b   5.832
_cell_length_c   5.832
_cell_angle_alpha   52.951
_cell_angle_beta   52.951
_cell_angle_gamma   52.951
_symmetry_Int_Tables_number   1
_cell_volume   117.064
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.849  0.849  0.849  1.0
  Ti  Ti2  1  0.151  0.151  0.151  1.0
  Co  Co3  1  0.678  0.678  0.678  1.0
  Co  Co4  1  0.322  0.322  0.322  1.0
  O  O5  1  0.567  0.913  0.236  1.0
  O  O6  1  0.236  0.567  0.913  1.0
  O  O7  1  0.913  0.236  0.567  1.0
  O  O8  1  0.433  0.087  0.764  1.0
  O  O9  1  0.764  0.433  0.087  1.0
  O  O10  1  0.087  0.764  0.433  1.0
[/CIF]
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