The material structure described by NdTi3Fe(CuO4)3 crystallizes in the trigonal R-3 space group. Nd(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form NdO12 cuboctahedra that share faces with two equivalent Fe(1)O6 octahedra and faces with six equivalent Ti(1)O6 octahedra. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and faces with two equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and faces with two equivalent Nd(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 Nd(1), one Ti(1), one Fe(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Nd(1), two equivalent Ti(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_NdTi3Fe(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.491
_cell_length_b   6.491
_cell_length_c   6.491
_cell_angle_alpha   109.497
_cell_angle_beta   109.497
_cell_angle_gamma   109.497
_symmetry_Int_Tables_number   1
_cell_volume   210.297
_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
  Nd  Nd0  1  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.000  0.500  0.000  1.0
  Ti  Ti2  1  0.000  0.000  0.500  1.0
  Ti  Ti3  1  0.500  0.000  0.000  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.476  0.169  0.296  1.0
  O  O9  1  0.301  0.125  0.825  1.0
  O  O10  1  0.875  0.175  0.699  1.0
  O  O11  1  0.169  0.296  0.476  1.0
  O  O12  1  0.704  0.524  0.831  1.0
  O  O13  1  0.825  0.301  0.125  1.0
  O  O14  1  0.175  0.699  0.875  1.0
  O  O15  1  0.296  0.476  0.169  1.0
  O  O16  1  0.831  0.704  0.524  1.0
  O  O17  1  0.125  0.825  0.301  1.0
  O  O18  1  0.699  0.875  0.175  1.0
  O  O19  1  0.524  0.831  0.704  1.0
[/CIF]
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The material structure described by NdTi3Fe(CuO4)3 crystallizes in the trigonal R-3 space group. Nd(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form NdO12 cuboctahedra that share faces with two equivalent Fe(1)O6 octahedra and faces with six equivalent Ti(1)O6 octahedra. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and faces with two equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and faces with two equivalent Nd(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 Nd(1), one Ti(1), one Fe(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Nd(1), two equivalent Ti(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_NdTi3Fe(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.491
_cell_length_b   6.491
_cell_length_c   6.491
_cell_angle_alpha   109.497
_cell_angle_beta   109.497
_cell_angle_gamma   109.497
_symmetry_Int_Tables_number   1
_cell_volume   210.297
_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
  Nd  Nd0  1  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.000  0.500  0.000  1.0
  Ti  Ti2  1  0.000  0.000  0.500  1.0
  Ti  Ti3  1  0.500  0.000  0.000  1.0
  Fe  Fe4  1  0.500  0.500  0.500  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.476  0.169  0.296  1.0
  O  O9  1  0.301  0.125  0.825  1.0
  O  O10  1  0.875  0.175  0.699  1.0
  O  O11  1  0.169  0.296  0.476  1.0
  O  O12  1  0.704  0.524  0.831  1.0
  O  O13  1  0.825  0.301  0.125  1.0
  O  O14  1  0.175  0.699  0.875  1.0
  O  O15  1  0.296  0.476  0.169  1.0
  O  O16  1  0.831  0.704  0.524  1.0
  O  O17  1  0.125  0.825  0.301  1.0
  O  O18  1  0.699  0.875  0.175  1.0
  O  O19  1  0.524  0.831  0.704  1.0
[/CIF]
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