The crystal structure described by MgTi3Nb(CuO4)3 crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form MgO12 cuboctahedra that share faces with two equivalent Nb(1)O6 octahedra and faces with six equivalent Ti(1)O6 octahedra. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 39-40°. Nb(1) is bonded to six equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Ti(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Nb(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi3Nb(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.489
_cell_length_b   6.489
_cell_length_c   6.489
_cell_angle_alpha   109.453
_cell_angle_beta   109.453
_cell_angle_gamma   109.453
_symmetry_Int_Tables_number   1
_cell_volume   210.519
_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  0.000  1.0
  Ti  Ti1  1  0.500  0.000  0.000  1.0
  Ti  Ti2  1  0.000  0.500  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  Nb  Nb4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  Cu  Cu6  1  0.500  0.000  0.500  1.0
  Cu  Cu7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.823  0.298  0.122  1.0
  O  O9  1  0.475  0.173  0.298  1.0
  O  O10  1  0.878  0.177  0.702  1.0
  O  O11  1  0.702  0.878  0.177  1.0
  O  O12  1  0.298  0.475  0.173  1.0
  O  O13  1  0.827  0.702  0.525  1.0
  O  O14  1  0.173  0.298  0.475  1.0
  O  O15  1  0.298  0.122  0.823  1.0
  O  O16  1  0.702  0.525  0.827  1.0
  O  O17  1  0.122  0.823  0.298  1.0
  O  O18  1  0.525  0.827  0.702  1.0
  O  O19  1  0.177  0.702  0.878  1.0
[/CIF]
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The crystal structure described by MgTi3Nb(CuO4)3 crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form MgO12 cuboctahedra that share faces with two equivalent Nb(1)O6 octahedra and faces with six equivalent Ti(1)O6 octahedra. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 39-40°. Nb(1) is bonded to six equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and faces with two equivalent Mg(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Ti(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(1), one Nb(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi3Nb(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.489
_cell_length_b   6.489
_cell_length_c   6.489
_cell_angle_alpha   109.453
_cell_angle_beta   109.453
_cell_angle_gamma   109.453
_symmetry_Int_Tables_number   1
_cell_volume   210.519
_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  0.000  1.0
  Ti  Ti1  1  0.500  0.000  0.000  1.0
  Ti  Ti2  1  0.000  0.500  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  Nb  Nb4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  Cu  Cu6  1  0.500  0.000  0.500  1.0
  Cu  Cu7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.823  0.298  0.122  1.0
  O  O9  1  0.475  0.173  0.298  1.0
  O  O10  1  0.878  0.177  0.702  1.0
  O  O11  1  0.702  0.878  0.177  1.0
  O  O12  1  0.298  0.475  0.173  1.0
  O  O13  1  0.827  0.702  0.525  1.0
  O  O14  1  0.173  0.298  0.475  1.0
  O  O15  1  0.298  0.122  0.823  1.0
  O  O16  1  0.702  0.525  0.827  1.0
  O  O17  1  0.122  0.823  0.298  1.0
  O  O18  1  0.525  0.827  0.702  1.0
  O  O19  1  0.177  0.702  0.878  1.0
[/CIF]
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