The material structure described by NaTi4(CuO4)3 crystallizes in the cubic Im-3 space group. Na(1) is bonded to twelve equivalent O(1) atoms to form NaO12 cuboctahedra that share faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a 3-coordinate geometry to one Na(1), two equivalent Ti(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaTi4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.435
_cell_length_b   6.435
_cell_length_c   6.435
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   205.104
_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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.500  0.000  0.000  1.0
  Ti  Ti3  1  0.000  0.500  0.000  1.0
  Ti  Ti4  1  0.000  0.000  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  0.822  0.690  0.513  1.0
  O  O9  1  0.178  0.310  0.487  1.0
  O  O10  1  0.178  0.690  0.868  1.0
  O  O11  1  0.822  0.310  0.132  1.0
  O  O12  1  0.690  0.513  0.822  1.0
  O  O13  1  0.310  0.487  0.178  1.0
  O  O14  1  0.690  0.868  0.178  1.0
  O  O15  1  0.310  0.132  0.822  1.0
  O  O16  1  0.513  0.822  0.690  1.0
  O  O17  1  0.487  0.178  0.310  1.0
  O  O18  1  0.132  0.822  0.310  1.0
  O  O19  1  0.868  0.178  0.690  1.0
[/CIF]
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The material structure described by NaTi4(CuO4)3 crystallizes in the cubic Im-3 space group. Na(1) is bonded to twelve equivalent O(1) atoms to form NaO12 cuboctahedra that share faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded in a 3-coordinate geometry to one Na(1), two equivalent Ti(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaTi4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.435
_cell_length_b   6.435
_cell_length_c   6.435
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   205.104
_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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.500  0.000  0.000  1.0
  Ti  Ti3  1  0.000  0.500  0.000  1.0
  Ti  Ti4  1  0.000  0.000  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  0.822  0.690  0.513  1.0
  O  O9  1  0.178  0.310  0.487  1.0
  O  O10  1  0.178  0.690  0.868  1.0
  O  O11  1  0.822  0.310  0.132  1.0
  O  O12  1  0.690  0.513  0.822  1.0
  O  O13  1  0.310  0.487  0.178  1.0
  O  O14  1  0.690  0.868  0.178  1.0
  O  O15  1  0.310  0.132  0.822  1.0
  O  O16  1  0.513  0.822  0.690  1.0
  O  O17  1  0.487  0.178  0.310  1.0
  O  O18  1  0.132  0.822  0.310  1.0
  O  O19  1  0.868  0.178  0.690  1.0
[/CIF]
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