The material described by MgTi(CoO3)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra,  a faceface with one Co(1)O6 octahedra, and  a faceface with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. Ti(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(6) atoms to form distorted CoO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-51°. In the second Co site, Co(2) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form distorted CoO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-51°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Ti(1), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to two equivalent Ti(1) and one Co(2) atom. In the third O site, O(3) is bonded to one Mg(1), one Co(1), and two equivalent Co(2) atoms to form a mixture of corner and edge-sharing OMgCo3 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to two equivalent Ti(1) and one Co(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Ti(1), and two equivalent Co(2) atoms. In the sixth O site, O(6) is bonded to one Mg(1), one Co(2), and two equivalent Co(1) atoms to form a mixture of corner and edge-sharing OMgCo3 trigonal pyramids. is represented by the CIF card [CIF]
data_MgTi(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.737
_cell_length_b   3.015
_cell_length_c   5.803
_cell_angle_alpha   75.934
_cell_angle_beta   104.752
_cell_angle_gamma   89.446
_symmetry_Int_Tables_number   1
_cell_volume   110.235
_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  0.827  0.855  0.323  1.0
  Ti  Ti1  1  0.327  0.359  0.326  1.0
  Co  Co2  1  0.013  0.047  0.938  1.0
  Co  Co3  1  0.645  0.662  0.708  1.0
  O  O4  1  0.027  0.398  0.242  1.0
  O  O5  1  0.360  0.741  0.565  1.0
  O  O6  1  0.718  0.050  0.942  1.0
  O  O7  1  0.297  0.969  0.086  1.0
  O  O8  1  0.630  0.311  0.409  1.0
  O  O9  1  0.941  0.659  0.705  1.0
[/CIF]
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The material described by MgTi(CoO3)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra,  a faceface with one Co(1)O6 octahedra, and  a faceface with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. Ti(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(6) atoms to form distorted CoO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-51°. In the second Co site, Co(2) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form distorted CoO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-51°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Ti(1), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to two equivalent Ti(1) and one Co(2) atom. In the third O site, O(3) is bonded to one Mg(1), one Co(1), and two equivalent Co(2) atoms to form a mixture of corner and edge-sharing OMgCo3 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to two equivalent Ti(1) and one Co(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Ti(1), and two equivalent Co(2) atoms. In the sixth O site, O(6) is bonded to one Mg(1), one Co(2), and two equivalent Co(1) atoms to form a mixture of corner and edge-sharing OMgCo3 trigonal pyramids. is represented by the CIF card [CIF]
data_MgTi(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.737
_cell_length_b   3.015
_cell_length_c   5.803
_cell_angle_alpha   75.934
_cell_angle_beta   104.752
_cell_angle_gamma   89.446
_symmetry_Int_Tables_number   1
_cell_volume   110.235
_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  0.827  0.855  0.323  1.0
  Ti  Ti1  1  0.327  0.359  0.326  1.0
  Co  Co2  1  0.013  0.047  0.938  1.0
  Co  Co3  1  0.645  0.662  0.708  1.0
  O  O4  1  0.027  0.398  0.242  1.0
  O  O5  1  0.360  0.741  0.565  1.0
  O  O6  1  0.718  0.050  0.942  1.0
  O  O7  1  0.297  0.969  0.086  1.0
  O  O8  1  0.630  0.311  0.409  1.0
  O  O9  1  0.941  0.659  0.705  1.0
[/CIF]
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