The material structure described by MgTiCu3O4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(4) atoms. Ti(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form distorted edge-sharing TiO6 octahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to one O(1) and one O(4) atom. In the second Cu site, Cu(2) is bonded in a linear geometry to one O(2) and one O(3) atom. In the third Cu site, Cu(3) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Cu(1), and one Cu(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Ti(1) and one Cu(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Cu(2), and two equivalent Cu(3) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Mg(1), two equivalent Ti(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTiCu3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.167
_cell_length_b   6.167
_cell_length_c   15.930
_cell_angle_alpha   26.663
_cell_angle_beta   26.663
_cell_angle_gamma   28.114
_symmetry_Int_Tables_number   1
_cell_volume   111.057
_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  0.032  0.032  0.258  1.0
  Ti  Ti1  1  0.486  0.486  0.835  1.0
  Cu  Cu2  1  0.987  0.987  0.042  1.0
  Cu  Cu3  1  0.007  0.007  0.635  1.0
  Cu  Cu4  1  0.649  0.649  0.405  1.0
  O  O5  1  0.069  0.069  0.100  1.0
  O  O6  1  0.082  0.082  0.698  1.0
  O  O7  1  0.852  0.852  0.633  1.0
  O  O8  1  0.836  0.836  0.036  1.0
[/CIF]
.
The material structure described by MgTiCu3O4 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(4) atoms. Ti(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form distorted edge-sharing TiO6 octahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to one O(1) and one O(4) atom. In the second Cu site, Cu(2) is bonded in a linear geometry to one O(2) and one O(3) atom. In the third Cu site, Cu(3) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one Cu(1), and one Cu(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Ti(1) and one Cu(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Cu(2), and two equivalent Cu(3) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Mg(1), two equivalent Ti(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTiCu3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.167
_cell_length_b   6.167
_cell_length_c   15.930
_cell_angle_alpha   26.663
_cell_angle_beta   26.663
_cell_angle_gamma   28.114
_symmetry_Int_Tables_number   1
_cell_volume   111.057
_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  0.032  0.032  0.258  1.0
  Ti  Ti1  1  0.486  0.486  0.835  1.0
  Cu  Cu2  1  0.987  0.987  0.042  1.0
  Cu  Cu3  1  0.007  0.007  0.635  1.0
  Cu  Cu4  1  0.649  0.649  0.405  1.0
  O  O5  1  0.069  0.069  0.100  1.0
  O  O6  1  0.082  0.082  0.698  1.0
  O  O7  1  0.852  0.852  0.633  1.0
  O  O8  1  0.836  0.836  0.036  1.0
[/CIF]
.