The material structure described by MgTi3CuO8 crystallizes in the orthorhombic Pmm2 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(5), two equivalent O(1), and two equivalent O(7) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(8), two equivalent O(4), and two equivalent O(6) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 14-27°. In the second Ti site, Ti(2) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra, corners with two equivalent Cu(1)O5 trigonal bipyramids, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the third Ti site, Ti(3) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with four equivalent Ti(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Cu(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 7-25°. Cu(1) is bonded to one O(2), two equivalent O(3), and two equivalent O(5) atoms to form CuO5 trigonal bipyramids that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Cu(1)O5 trigonal bipyramids, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form corner-sharing OMg2Ti3 trigonal bipyramids. In the second O site, O(2) is bonded in a T-shaped geometry to two equivalent Ti(3) and one Cu(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ti(2) and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a square co-planar geometry to one Mg(1), one Ti(3), and two equivalent Cu(1) atoms. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. In the seventh O site, O(7) is bonded in a see-saw-like geometry to two equivalent Mg(1) and two equivalent Ti(2) atoms. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(3) atoms. is represented by the CIF card [CIF]
data_MgTi3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.877
_cell_length_b   3.886
_cell_length_c   9.812
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   147.835
_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  0.000  0.340  1.0
  Ti  Ti1  1  0.000  0.000  0.985  1.0
  Ti  Ti2  1  0.000  0.500  0.238  1.0
  Ti  Ti3  1  0.500  0.000  0.750  1.0
  Cu  Cu4  1  0.500  0.500  0.537  1.0
  O  O5  1  0.000  0.000  0.219  1.0
  O  O6  1  0.500  0.500  0.737  1.0
  O  O7  1  0.000  0.500  0.430  1.0
  O  O8  1  0.500  0.000  0.960  1.0
  O  O9  1  0.500  0.000  0.549  1.0
  O  O10  1  0.000  0.500  0.033  1.0
  O  O11  1  0.500  0.500  0.255  1.0
  O  O12  1  0.000  0.000  0.794  1.0
[/CIF]
.
The material structure described by MgTi3CuO8 crystallizes in the orthorhombic Pmm2 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(5), two equivalent O(1), and two equivalent O(7) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(8), two equivalent O(4), and two equivalent O(6) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 14-27°. In the second Ti site, Ti(2) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra, corners with two equivalent Cu(1)O5 trigonal bipyramids, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the third Ti site, Ti(3) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with four equivalent Ti(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Cu(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 7-25°. Cu(1) is bonded to one O(2), two equivalent O(3), and two equivalent O(5) atoms to form CuO5 trigonal bipyramids that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Cu(1)O5 trigonal bipyramids, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form corner-sharing OMg2Ti3 trigonal bipyramids. In the second O site, O(2) is bonded in a T-shaped geometry to two equivalent Ti(3) and one Cu(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ti(2) and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a square co-planar geometry to one Mg(1), one Ti(3), and two equivalent Cu(1) atoms. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. In the seventh O site, O(7) is bonded in a see-saw-like geometry to two equivalent Mg(1) and two equivalent Ti(2) atoms. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(3) atoms. is represented by the CIF card [CIF]
data_MgTi3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.877
_cell_length_b   3.886
_cell_length_c   9.812
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   147.835
_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  0.000  0.340  1.0
  Ti  Ti1  1  0.000  0.000  0.985  1.0
  Ti  Ti2  1  0.000  0.500  0.238  1.0
  Ti  Ti3  1  0.500  0.000  0.750  1.0
  Cu  Cu4  1  0.500  0.500  0.537  1.0
  O  O5  1  0.000  0.000  0.219  1.0
  O  O6  1  0.500  0.500  0.737  1.0
  O  O7  1  0.000  0.500  0.430  1.0
  O  O8  1  0.500  0.000  0.960  1.0
  O  O9  1  0.500  0.000  0.549  1.0
  O  O10  1  0.000  0.500  0.033  1.0
  O  O11  1  0.500  0.500  0.255  1.0
  O  O12  1  0.000  0.000  0.794  1.0
[/CIF]
.