The crystal structure described by BaNdTi4O12 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Nd(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Nd(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form NdO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(1), one Nd(1), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Nd(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted square co-planar geometry to two equivalent Ba(1) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_BaNdTi4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.548
_cell_length_b   5.548
_cell_length_c   7.810
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   240.384
_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
  Ba  Ba0  1  0.500  0.500  0.000  1.0
  Nd  Nd1  1  0.000  0.000  0.500  1.0
  Ti  Ti2  1  0.000  0.500  0.749  1.0
  Ti  Ti3  1  0.000  0.500  0.251  1.0
  Ti  Ti4  1  0.500  0.000  0.749  1.0
  Ti  Ti5  1  0.500  0.000  0.251  1.0
  O  O6  1  0.243  0.243  0.737  1.0
  O  O7  1  0.243  0.243  0.263  1.0
  O  O8  1  0.757  0.757  0.737  1.0
  O  O9  1  0.757  0.757  0.263  1.0
  O  O10  1  0.757  0.243  0.737  1.0
  O  O11  1  0.757  0.243  0.263  1.0
  O  O12  1  0.243  0.757  0.737  1.0
  O  O13  1  0.243  0.757  0.263  1.0
  O  O14  1  0.000  0.500  0.500  1.0
  O  O15  1  0.000  0.500  0.000  1.0
  O  O16  1  0.500  0.000  0.500  1.0
  O  O17  1  0.500  0.000  0.000  1.0
[/CIF]
.
The crystal structure described by BaNdTi4O12 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Nd(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Nd(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form NdO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(1), one Nd(1), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Nd(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted square co-planar geometry to two equivalent Ba(1) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_BaNdTi4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.548
_cell_length_b   5.548
_cell_length_c   7.810
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   240.384
_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
  Ba  Ba0  1  0.500  0.500  0.000  1.0
  Nd  Nd1  1  0.000  0.000  0.500  1.0
  Ti  Ti2  1  0.000  0.500  0.749  1.0
  Ti  Ti3  1  0.000  0.500  0.251  1.0
  Ti  Ti4  1  0.500  0.000  0.749  1.0
  Ti  Ti5  1  0.500  0.000  0.251  1.0
  O  O6  1  0.243  0.243  0.737  1.0
  O  O7  1  0.243  0.243  0.263  1.0
  O  O8  1  0.757  0.757  0.737  1.0
  O  O9  1  0.757  0.757  0.263  1.0
  O  O10  1  0.757  0.243  0.737  1.0
  O  O11  1  0.757  0.243  0.263  1.0
  O  O12  1  0.243  0.757  0.737  1.0
  O  O13  1  0.243  0.757  0.263  1.0
  O  O14  1  0.000  0.500  0.500  1.0
  O  O15  1  0.000  0.500  0.000  1.0
  O  O16  1  0.500  0.000  0.500  1.0
  O  O17  1  0.500  0.000  0.000  1.0
[/CIF]
.