The crystal structure described by MgTi3CuO8 crystallizes in the orthorhombic Pmm2 space group. Mg(1) is bonded to one O(2), two equivalent O(4), and two equivalent O(6) atoms to form MgO5 trigonal bipyramids that share corners with four equivalent Mg(1)O5 trigonal bipyramids and edges with four equivalent Ti(1)O6 octahedra. 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 and edges with four equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-23°. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(3), one O(6), two equivalent O(1), and two equivalent O(7) atoms. In the third Ti site, Ti(3) is bonded in a 5-coordinate geometry to one O(5), two equivalent O(2), and two equivalent O(8) atoms. Cu(1) is bonded in a 6-coordinate geometry to one O(2), one O(7), two equivalent O(3), and two equivalent O(5) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a distorted square co-planar geometry to one Mg(1), two equivalent Ti(3), and one Cu(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ti(2) and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ti(3) and two equivalent Cu(1) atoms. In the sixth O site, O(6) is bonded to two equivalent Mg(1), one Ti(2), and two equivalent Ti(1) atoms to form distorted corner-sharing OMg2Ti3 trigonal bipyramids. In the seventh O site, O(7) is bonded in a distorted linear geometry to two equivalent Ti(2) and one Cu(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar 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   3.793
_cell_length_b   3.977
_cell_length_c   10.002
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   150.856
_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  0.944  1.0
  Ti  Ti1  1  0.000  0.000  0.018  1.0
  Ti  Ti2  1  0.000  0.500  0.263  1.0
  Ti  Ti3  1  0.500  0.000  0.726  1.0
  Cu  Cu4  1  0.500  0.500  0.496  1.0
  O  O5  1  0.000  0.000  0.201  1.0
  O  O6  1  0.500  0.500  0.749  1.0
  O  O7  1  0.000  0.500  0.443  1.0
  O  O8  1  0.500  0.000  0.980  1.0
  O  O9  1  0.500  0.000  0.548  1.0
  O  O10  1  0.000  0.500  0.017  1.0
  O  O11  1  0.500  0.500  0.235  1.0
  O  O12  1  0.000  0.000  0.803  1.0
[/CIF]
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The crystal structure described by MgTi3CuO8 crystallizes in the orthorhombic Pmm2 space group. Mg(1) is bonded to one O(2), two equivalent O(4), and two equivalent O(6) atoms to form MgO5 trigonal bipyramids that share corners with four equivalent Mg(1)O5 trigonal bipyramids and edges with four equivalent Ti(1)O6 octahedra. 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 and edges with four equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-23°. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(3), one O(6), two equivalent O(1), and two equivalent O(7) atoms. In the third Ti site, Ti(3) is bonded in a 5-coordinate geometry to one O(5), two equivalent O(2), and two equivalent O(8) atoms. Cu(1) is bonded in a 6-coordinate geometry to one O(2), one O(7), two equivalent O(3), and two equivalent O(5) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a distorted square co-planar geometry to one Mg(1), two equivalent Ti(3), and one Cu(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ti(2) and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ti(3) and two equivalent Cu(1) atoms. In the sixth O site, O(6) is bonded to two equivalent Mg(1), one Ti(2), and two equivalent Ti(1) atoms to form distorted corner-sharing OMg2Ti3 trigonal bipyramids. In the seventh O site, O(7) is bonded in a distorted linear geometry to two equivalent Ti(2) and one Cu(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar 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   3.793
_cell_length_b   3.977
_cell_length_c   10.002
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   150.856
_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  0.944  1.0
  Ti  Ti1  1  0.000  0.000  0.018  1.0
  Ti  Ti2  1  0.000  0.500  0.263  1.0
  Ti  Ti3  1  0.500  0.000  0.726  1.0
  Cu  Cu4  1  0.500  0.500  0.496  1.0
  O  O5  1  0.000  0.000  0.201  1.0
  O  O6  1  0.500  0.500  0.749  1.0
  O  O7  1  0.000  0.500  0.443  1.0
  O  O8  1  0.500  0.000  0.980  1.0
  O  O9  1  0.500  0.000  0.548  1.0
  O  O10  1  0.000  0.500  0.017  1.0
  O  O11  1  0.500  0.500  0.235  1.0
  O  O12  1  0.000  0.000  0.803  1.0
[/CIF]
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