The material structure described by MgTi3CuO8 crystallizes in the orthorhombic Pmm2 space group. Mg(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(5) atoms to form distorted MgO5 trigonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with four equivalent Mg(1)O5 trigonal bipyramids, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Cu(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-65°. 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 TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-26°. 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, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 15-17°. 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 distorted TiO6 octahedra that share corners with four equivalent Ti(3)O6 octahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, 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 19-21°. 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, edges with two equivalent Ti(3)O6 octahedra, and edges with four equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted square co-planar geometry to one Mg(1), one Ti(1), and two equivalent Ti(2) atoms. 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 to two equivalent Mg(1), one Ti(2), and two equivalent Cu(1) atoms to form a mixture of corner and edge-sharing OMg2TiCu2 trigonal bipyramids. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded to two equivalent Mg(1), one Ti(3), and two equivalent Cu(1) atoms to form a mixture of corner and edge-sharing OMg2TiCu2 trigonal bipyramids. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. In the seventh O site, O(7) is bonded in a linear geometry to two equivalent Ti(2) atoms. In the eighth O site, O(8) is bonded in a 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   3.788
_cell_length_b   3.909
_cell_length_c   10.047
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   148.774
_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  0.000  0.000  0.459  1.0
  Ti  Ti1  1  0.000  0.000  0.001  1.0
  Ti  Ti2  1  0.000  0.500  0.226  1.0
  Ti  Ti3  1  0.500  0.000  0.763  1.0
  Cu  Cu4  1  0.500  0.500  0.533  1.0
  O  O5  1  0.000  0.000  0.200  1.0
  O  O6  1  0.500  0.500  0.730  1.0
  O  O7  1  0.000  0.500  0.436  1.0
  O  O8  1  0.500  0.000  0.959  1.0
  O  O9  1  0.500  0.000  0.548  1.0
  O  O10  1  0.000  0.500  0.030  1.0
  O  O11  1  0.500  0.500  0.254  1.0
  O  O12  1  0.000  0.000  0.799  1.0
[/CIF]
.
The material structure described by MgTi3CuO8 crystallizes in the orthorhombic Pmm2 space group. Mg(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(5) atoms to form distorted MgO5 trigonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with four equivalent Mg(1)O5 trigonal bipyramids, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Cu(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-65°. 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 TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-26°. 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, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 15-17°. 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 distorted TiO6 octahedra that share corners with four equivalent Ti(3)O6 octahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, 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 19-21°. 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, edges with two equivalent Ti(3)O6 octahedra, and edges with four equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted square co-planar geometry to one Mg(1), one Ti(1), and two equivalent Ti(2) atoms. 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 to two equivalent Mg(1), one Ti(2), and two equivalent Cu(1) atoms to form a mixture of corner and edge-sharing OMg2TiCu2 trigonal bipyramids. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded to two equivalent Mg(1), one Ti(3), and two equivalent Cu(1) atoms to form a mixture of corner and edge-sharing OMg2TiCu2 trigonal bipyramids. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. In the seventh O site, O(7) is bonded in a linear geometry to two equivalent Ti(2) atoms. In the eighth O site, O(8) is bonded in a 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   3.788
_cell_length_b   3.909
_cell_length_c   10.047
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   148.774
_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  0.000  0.000  0.459  1.0
  Ti  Ti1  1  0.000  0.000  0.001  1.0
  Ti  Ti2  1  0.000  0.500  0.226  1.0
  Ti  Ti3  1  0.500  0.000  0.763  1.0
  Cu  Cu4  1  0.500  0.500  0.533  1.0
  O  O5  1  0.000  0.000  0.200  1.0
  O  O6  1  0.500  0.500  0.730  1.0
  O  O7  1  0.000  0.500  0.436  1.0
  O  O8  1  0.500  0.000  0.959  1.0
  O  O9  1  0.500  0.000  0.548  1.0
  O  O10  1  0.000  0.500  0.030  1.0
  O  O11  1  0.500  0.500  0.254  1.0
  O  O12  1  0.000  0.000  0.799  1.0
[/CIF]
.