The material described by Bi2Nd2Ti3O12 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Aea2 space group. Nd(1) is bonded in a 9-coordinate geometry to two equivalent O(2), two equivalent O(5), two equivalent O(6), and three equivalent O(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four equivalent O(6) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 25°. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms. Bi(1) is bonded in a 5-coordinate geometry to one O(4) and four equivalent O(3) atoms. There are six inequivalent O sites. In the first O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Ti(2) atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the second O site, O(3) is bonded to four equivalent Bi(1) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O site, O(4) is bonded in a distorted single-bond geometry to one Ti(2) and one Bi(1) atom. In the fourth O site, O(5) is bonded in a distorted linear geometry to two equivalent Nd(1) and two equivalent Ti(2) atoms. In the fifth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Ti(1) atoms. In the sixth O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Nd(1), one Ti(1), and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2Ti3(BiO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.900
_cell_length_b   16.900
_cell_length_c   5.466
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   161.524
_symmetry_Int_Tables_number   1
_cell_volume   494.805
_cell_formula_units_Z   2
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  0.582  0.451  0.997  1.0
  Nd  Nd1  1  0.451  0.582  0.003  1.0
  Nd  Nd2  1  0.951  0.082  0.497  1.0
  Nd  Nd3  1  0.082  0.951  0.503  1.0
  Ti  Ti4  1  0.006  0.006  0.000  1.0
  Ti  Ti5  1  0.506  0.506  0.500  1.0
  Ti  Ti6  1  0.884  0.139  0.999  1.0
  Ti  Ti7  1  0.139  0.884  0.001  1.0
  Ti  Ti8  1  0.639  0.384  0.499  1.0
  Ti  Ti9  1  0.384  0.639  0.501  1.0
  Bi  Bi10  1  0.797  0.219  0.473  1.0
  Bi  Bi11  1  0.219  0.797  0.527  1.0
  Bi  Bi12  1  0.719  0.297  0.973  1.0
  Bi  Bi13  1  0.297  0.719  0.027  1.0
  O  O14  1  0.052  0.939  0.080  1.0
  O  O15  1  0.939  0.052  0.920  1.0
  O  O16  1  0.439  0.552  0.580  1.0
  O  O17  1  0.552  0.439  0.420  1.0
  O  O18  1  0.154  0.371  0.244  1.0
  O  O19  1  0.371  0.154  0.756  1.0
  O  O20  1  0.871  0.654  0.744  1.0
  O  O21  1  0.654  0.871  0.256  1.0
  O  O22  1  0.008  0.510  0.248  1.0
  O  O23  1  0.510  0.008  0.752  1.0
  O  O24  1  0.010  0.508  0.748  1.0
  O  O25  1  0.508  0.010  0.252  1.0
  O  O26  1  0.835  0.195  0.064  1.0
  O  O27  1  0.195  0.835  0.936  1.0
  O  O28  1  0.695  0.335  0.564  1.0
  O  O29  1  0.335  0.695  0.436  1.0
  O  O30  1  0.871  0.628  0.243  1.0
  O  O31  1  0.628  0.871  0.757  1.0
  O  O32  1  0.128  0.371  0.743  1.0
  O  O33  1  0.371  0.128  0.257  1.0
  O  O34  1  0.231  0.256  0.253  1.0
  O  O35  1  0.256  0.231  0.747  1.0
  O  O36  1  0.756  0.731  0.753  1.0
  O  O37  1  0.731  0.756  0.247  1.0
[/CIF]
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The material described by Bi2Nd2Ti3O12 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Aea2 space group. Nd(1) is bonded in a 9-coordinate geometry to two equivalent O(2), two equivalent O(5), two equivalent O(6), and three equivalent O(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four equivalent O(6) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 25°. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms. Bi(1) is bonded in a 5-coordinate geometry to one O(4) and four equivalent O(3) atoms. There are six inequivalent O sites. In the first O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Ti(2) atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the second O site, O(3) is bonded to four equivalent Bi(1) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O site, O(4) is bonded in a distorted single-bond geometry to one Ti(2) and one Bi(1) atom. In the fourth O site, O(5) is bonded in a distorted linear geometry to two equivalent Nd(1) and two equivalent Ti(2) atoms. In the fifth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Ti(1) atoms. In the sixth O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Nd(1), one Ti(1), and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2Ti3(BiO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.900
_cell_length_b   16.900
_cell_length_c   5.466
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   161.524
_symmetry_Int_Tables_number   1
_cell_volume   494.805
_cell_formula_units_Z   2
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  0.582  0.451  0.997  1.0
  Nd  Nd1  1  0.451  0.582  0.003  1.0
  Nd  Nd2  1  0.951  0.082  0.497  1.0
  Nd  Nd3  1  0.082  0.951  0.503  1.0
  Ti  Ti4  1  0.006  0.006  0.000  1.0
  Ti  Ti5  1  0.506  0.506  0.500  1.0
  Ti  Ti6  1  0.884  0.139  0.999  1.0
  Ti  Ti7  1  0.139  0.884  0.001  1.0
  Ti  Ti8  1  0.639  0.384  0.499  1.0
  Ti  Ti9  1  0.384  0.639  0.501  1.0
  Bi  Bi10  1  0.797  0.219  0.473  1.0
  Bi  Bi11  1  0.219  0.797  0.527  1.0
  Bi  Bi12  1  0.719  0.297  0.973  1.0
  Bi  Bi13  1  0.297  0.719  0.027  1.0
  O  O14  1  0.052  0.939  0.080  1.0
  O  O15  1  0.939  0.052  0.920  1.0
  O  O16  1  0.439  0.552  0.580  1.0
  O  O17  1  0.552  0.439  0.420  1.0
  O  O18  1  0.154  0.371  0.244  1.0
  O  O19  1  0.371  0.154  0.756  1.0
  O  O20  1  0.871  0.654  0.744  1.0
  O  O21  1  0.654  0.871  0.256  1.0
  O  O22  1  0.008  0.510  0.248  1.0
  O  O23  1  0.510  0.008  0.752  1.0
  O  O24  1  0.010  0.508  0.748  1.0
  O  O25  1  0.508  0.010  0.252  1.0
  O  O26  1  0.835  0.195  0.064  1.0
  O  O27  1  0.195  0.835  0.936  1.0
  O  O28  1  0.695  0.335  0.564  1.0
  O  O29  1  0.335  0.695  0.436  1.0
  O  O30  1  0.871  0.628  0.243  1.0
  O  O31  1  0.628  0.871  0.757  1.0
  O  O32  1  0.128  0.371  0.743  1.0
  O  O33  1  0.371  0.128  0.257  1.0
  O  O34  1  0.231  0.256  0.253  1.0
  O  O35  1  0.256  0.231  0.747  1.0
  O  O36  1  0.756  0.731  0.753  1.0
  O  O37  1  0.731  0.756  0.247  1.0
[/CIF]
.