The crystal structure described by Nd4Zr3TiO14 crystallizes in the trigonal R-3m space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a body-centered cubic geometry to two equivalent O(1) and six equivalent O(2) atoms. In the second Nd site, Nd(2) is bonded to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms to form distorted NdO8 hexagonal bipyramids that share edges with four equivalent Nd(2)O8 hexagonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Zr(1)O6 octahedra. Zr(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and edges with four equivalent Nd(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 47-53°. Ti(1) is bonded to six equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra and edges with six equivalent Nd(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Nd(1) and three equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with four equivalent O(1)Nd4 tetrahedra, corners with six equivalent O(2)Nd2Zr2 tetrahedra, and edges with three equivalent O(2)Nd2Zr2 tetrahedra. In the second O site, O(2) is bonded to one Nd(1), one Nd(2), and two equivalent Zr(1) atoms to form distorted ONd2Zr2 tetrahedra that share corners with two equivalent O(1)Nd4 tetrahedra, corners with eight equivalent O(2)Nd2Zr2 tetrahedra,  an edgeedge with one O(1)Nd4 tetrahedra, and edges with two equivalent O(2)Nd2Zr2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Nd(2), one Zr(1), and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd4Zr3TiO14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.564
_cell_length_b   7.564
_cell_length_c   7.564
_cell_angle_alpha   60.008
_cell_angle_beta   60.008
_cell_angle_gamma   60.008
_symmetry_Int_Tables_number   1
_cell_volume   306.020
_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  0.500  0.500  0.500  1.0
  Nd  Nd1  1  0.000  0.500  0.500  1.0
  Nd  Nd2  1  0.500  0.500  0.000  1.0
  Nd  Nd3  1  0.500  0.000  0.500  1.0
  Zr  Zr4  1  0.500  0.000  0.000  1.0
  Zr  Zr5  1  0.000  0.000  0.500  1.0
  Zr  Zr6  1  0.000  0.500  0.000  1.0
  Ti  Ti7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.374  0.374  0.374  1.0
  O  O9  1  0.626  0.626  0.626  1.0
  O  O10  1  0.916  0.339  0.339  1.0
  O  O11  1  0.318  0.924  0.924  1.0
  O  O12  1  0.339  0.339  0.916  1.0
  O  O13  1  0.924  0.924  0.318  1.0
  O  O14  1  0.924  0.318  0.924  1.0
  O  O15  1  0.339  0.916  0.339  1.0
  O  O16  1  0.084  0.661  0.661  1.0
  O  O17  1  0.682  0.076  0.076  1.0
  O  O18  1  0.661  0.661  0.084  1.0
  O  O19  1  0.076  0.076  0.682  1.0
  O  O20  1  0.076  0.682  0.076  1.0
  O  O21  1  0.661  0.084  0.661  1.0
[/CIF]
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The crystal structure described by Nd4Zr3TiO14 crystallizes in the trigonal R-3m space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a body-centered cubic geometry to two equivalent O(1) and six equivalent O(2) atoms. In the second Nd site, Nd(2) is bonded to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms to form distorted NdO8 hexagonal bipyramids that share edges with four equivalent Nd(2)O8 hexagonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Zr(1)O6 octahedra. Zr(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and edges with four equivalent Nd(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 47-53°. Ti(1) is bonded to six equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra and edges with six equivalent Nd(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Nd(1) and three equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with four equivalent O(1)Nd4 tetrahedra, corners with six equivalent O(2)Nd2Zr2 tetrahedra, and edges with three equivalent O(2)Nd2Zr2 tetrahedra. In the second O site, O(2) is bonded to one Nd(1), one Nd(2), and two equivalent Zr(1) atoms to form distorted ONd2Zr2 tetrahedra that share corners with two equivalent O(1)Nd4 tetrahedra, corners with eight equivalent O(2)Nd2Zr2 tetrahedra,  an edgeedge with one O(1)Nd4 tetrahedra, and edges with two equivalent O(2)Nd2Zr2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Nd(2), one Zr(1), and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd4Zr3TiO14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.564
_cell_length_b   7.564
_cell_length_c   7.564
_cell_angle_alpha   60.008
_cell_angle_beta   60.008
_cell_angle_gamma   60.008
_symmetry_Int_Tables_number   1
_cell_volume   306.020
_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  0.500  0.500  0.500  1.0
  Nd  Nd1  1  0.000  0.500  0.500  1.0
  Nd  Nd2  1  0.500  0.500  0.000  1.0
  Nd  Nd3  1  0.500  0.000  0.500  1.0
  Zr  Zr4  1  0.500  0.000  0.000  1.0
  Zr  Zr5  1  0.000  0.000  0.500  1.0
  Zr  Zr6  1  0.000  0.500  0.000  1.0
  Ti  Ti7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.374  0.374  0.374  1.0
  O  O9  1  0.626  0.626  0.626  1.0
  O  O10  1  0.916  0.339  0.339  1.0
  O  O11  1  0.318  0.924  0.924  1.0
  O  O12  1  0.339  0.339  0.916  1.0
  O  O13  1  0.924  0.924  0.318  1.0
  O  O14  1  0.924  0.318  0.924  1.0
  O  O15  1  0.339  0.916  0.339  1.0
  O  O16  1  0.084  0.661  0.661  1.0
  O  O17  1  0.682  0.076  0.076  1.0
  O  O18  1  0.661  0.661  0.084  1.0
  O  O19  1  0.076  0.076  0.682  1.0
  O  O20  1  0.076  0.682  0.076  1.0
  O  O21  1  0.661  0.084  0.661  1.0
[/CIF]
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