The material described by SrNd2Ti4O12 crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Nd(2)O12 cuboctahedra, faces with four equivalent Nd(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form NdO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra, corners with eight equivalent Nd(2)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. In the second Nd site, Nd(2) is bonded to four equivalent O(3) and eight equivalent O(2) atoms to form NdO12 cuboctahedra that share corners with four equivalent Nd(2)O12 cuboctahedra, corners with eight equivalent Nd(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Nd(1)O12 cuboctahedra, and faces with two equivalent Nd(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OSr2Nd2Ti2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a distorted linear geometry to one Sr(1), one Nd(1), one Nd(2), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Nd(2) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_SrNd2Ti4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.500
_cell_length_b   5.500
_cell_length_c   7.817
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   236.459
_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
  Sr  Sr0  1  0.000  0.000  0.500  1.0
  Nd  Nd1  1  0.500  0.500  0.500  1.0
  Nd  Nd2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  0.500  0.000  0.243  1.0
  Ti  Ti4  1  0.000  0.500  0.243  1.0
  Ti  Ti5  1  0.500  0.000  0.757  1.0
  Ti  Ti6  1  0.000  0.500  0.757  1.0
  O  O7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.000  0.500  0.500  1.0
  O  O9  1  0.244  0.244  0.746  1.0
  O  O10  1  0.756  0.756  0.746  1.0
  O  O11  1  0.244  0.756  0.746  1.0
  O  O12  1  0.756  0.244  0.746  1.0
  O  O13  1  0.500  0.000  0.000  1.0
  O  O14  1  0.000  0.500  0.000  1.0
  O  O15  1  0.244  0.244  0.254  1.0
  O  O16  1  0.756  0.756  0.254  1.0
  O  O17  1  0.244  0.756  0.254  1.0
  O  O18  1  0.756  0.244  0.254  1.0
[/CIF]
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The material described by SrNd2Ti4O12 crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Nd(2)O12 cuboctahedra, faces with four equivalent Nd(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form NdO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra, corners with eight equivalent Nd(2)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. In the second Nd site, Nd(2) is bonded to four equivalent O(3) and eight equivalent O(2) atoms to form NdO12 cuboctahedra that share corners with four equivalent Nd(2)O12 cuboctahedra, corners with eight equivalent Nd(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Nd(1)O12 cuboctahedra, and faces with two equivalent Nd(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OSr2Nd2Ti2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a distorted linear geometry to one Sr(1), one Nd(1), one Nd(2), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Nd(2) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_SrNd2Ti4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.500
_cell_length_b   5.500
_cell_length_c   7.817
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   236.459
_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
  Sr  Sr0  1  0.000  0.000  0.500  1.0
  Nd  Nd1  1  0.500  0.500  0.500  1.0
  Nd  Nd2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  0.500  0.000  0.243  1.0
  Ti  Ti4  1  0.000  0.500  0.243  1.0
  Ti  Ti5  1  0.500  0.000  0.757  1.0
  Ti  Ti6  1  0.000  0.500  0.757  1.0
  O  O7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.000  0.500  0.500  1.0
  O  O9  1  0.244  0.244  0.746  1.0
  O  O10  1  0.756  0.756  0.746  1.0
  O  O11  1  0.244  0.756  0.746  1.0
  O  O12  1  0.756  0.244  0.746  1.0
  O  O13  1  0.500  0.000  0.000  1.0
  O  O14  1  0.000  0.500  0.000  1.0
  O  O15  1  0.244  0.244  0.254  1.0
  O  O16  1  0.756  0.756  0.254  1.0
  O  O17  1  0.244  0.756  0.254  1.0
  O  O18  1  0.756  0.244  0.254  1.0
[/CIF]
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