The compound described by NdY3Zr4O14 crystallizes in the trigonal R-3m space group. Nd(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. Y(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a body-centered cubic geometry to two equivalent O(1) and six equivalent O(3) atoms. In the second Zr site, Zr(2) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Zr(1) and three equivalent Zr(2) atoms to form OZr4 tetrahedra that share corners with four equivalent O(1)Zr4 tetrahedra, corners with six equivalent O(2)NdYZr2 tetrahedra, corners with six equivalent O(3)Y2Zr2 tetrahedra, edges with three equivalent O(2)NdYZr2 tetrahedra, and edges with three equivalent O(3)Y2Zr2 tetrahedra. In the second O site, O(2) is bonded to one Nd(1), one Y(1), and two equivalent Zr(2) atoms to form ONdYZr2 tetrahedra that share corners with two equivalent O(1)Zr4 tetrahedra, corners with four equivalent O(3)Y2Zr2 tetrahedra, corners with eight equivalent O(2)NdYZr2 tetrahedra,  an edgeedge with one O(1)Zr4 tetrahedra, edges with two equivalent O(2)NdYZr2 tetrahedra, and edges with two equivalent O(3)Y2Zr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Y(1), one Zr(1), and one Zr(2) atom to form OY2Zr2 tetrahedra that share corners with two equivalent O(1)Zr4 tetrahedra, corners with four equivalent O(2)NdYZr2 tetrahedra, corners with eight equivalent O(3)Y2Zr2 tetrahedra,  an edgeedge with one O(1)Zr4 tetrahedra, edges with two equivalent O(2)NdYZr2 tetrahedra, and edges with two equivalent O(3)Y2Zr2 tetrahedra. is represented by the CIF file [CIF]
data_NdY3Zr4O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.420
_cell_length_b   7.420
_cell_length_c   7.420
_cell_angle_alpha   60.571
_cell_angle_beta   60.571
_cell_angle_gamma   60.571
_symmetry_Int_Tables_number   1
_cell_volume   292.599
_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
  Y  Y1  1  0.000  0.500  0.500  1.0
  Y  Y2  1  0.500  0.500  0.000  1.0
  Y  Y3  1  0.500  0.000  0.500  1.0
  Zr  Zr4  1  0.000  0.000  0.000  1.0
  Zr  Zr5  1  0.500  0.000  0.000  1.0
  Zr  Zr6  1  0.000  0.000  0.500  1.0
  Zr  Zr7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.123  0.123  0.123  1.0
  O  O9  1  0.877  0.877  0.877  1.0
  O  O10  1  0.883  0.370  0.370  1.0
  O  O11  1  0.377  0.871  0.871  1.0
  O  O12  1  0.370  0.370  0.883  1.0
  O  O13  1  0.871  0.871  0.377  1.0
  O  O14  1  0.871  0.377  0.871  1.0
  O  O15  1  0.370  0.883  0.370  1.0
  O  O16  1  0.117  0.630  0.630  1.0
  O  O17  1  0.623  0.129  0.129  1.0
  O  O18  1  0.630  0.630  0.117  1.0
  O  O19  1  0.129  0.129  0.623  1.0
  O  O20  1  0.129  0.623  0.129  1.0
  O  O21  1  0.630  0.117  0.630  1.0
[/CIF]
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The compound described by NdY3Zr4O14 crystallizes in the trigonal R-3m space group. Nd(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. Y(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a body-centered cubic geometry to two equivalent O(1) and six equivalent O(3) atoms. In the second Zr site, Zr(2) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Zr(1) and three equivalent Zr(2) atoms to form OZr4 tetrahedra that share corners with four equivalent O(1)Zr4 tetrahedra, corners with six equivalent O(2)NdYZr2 tetrahedra, corners with six equivalent O(3)Y2Zr2 tetrahedra, edges with three equivalent O(2)NdYZr2 tetrahedra, and edges with three equivalent O(3)Y2Zr2 tetrahedra. In the second O site, O(2) is bonded to one Nd(1), one Y(1), and two equivalent Zr(2) atoms to form ONdYZr2 tetrahedra that share corners with two equivalent O(1)Zr4 tetrahedra, corners with four equivalent O(3)Y2Zr2 tetrahedra, corners with eight equivalent O(2)NdYZr2 tetrahedra,  an edgeedge with one O(1)Zr4 tetrahedra, edges with two equivalent O(2)NdYZr2 tetrahedra, and edges with two equivalent O(3)Y2Zr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Y(1), one Zr(1), and one Zr(2) atom to form OY2Zr2 tetrahedra that share corners with two equivalent O(1)Zr4 tetrahedra, corners with four equivalent O(2)NdYZr2 tetrahedra, corners with eight equivalent O(3)Y2Zr2 tetrahedra,  an edgeedge with one O(1)Zr4 tetrahedra, edges with two equivalent O(2)NdYZr2 tetrahedra, and edges with two equivalent O(3)Y2Zr2 tetrahedra. is represented by the CIF file [CIF]
data_NdY3Zr4O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.420
_cell_length_b   7.420
_cell_length_c   7.420
_cell_angle_alpha   60.571
_cell_angle_beta   60.571
_cell_angle_gamma   60.571
_symmetry_Int_Tables_number   1
_cell_volume   292.599
_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
  Y  Y1  1  0.000  0.500  0.500  1.0
  Y  Y2  1  0.500  0.500  0.000  1.0
  Y  Y3  1  0.500  0.000  0.500  1.0
  Zr  Zr4  1  0.000  0.000  0.000  1.0
  Zr  Zr5  1  0.500  0.000  0.000  1.0
  Zr  Zr6  1  0.000  0.000  0.500  1.0
  Zr  Zr7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.123  0.123  0.123  1.0
  O  O9  1  0.877  0.877  0.877  1.0
  O  O10  1  0.883  0.370  0.370  1.0
  O  O11  1  0.377  0.871  0.871  1.0
  O  O12  1  0.370  0.370  0.883  1.0
  O  O13  1  0.871  0.871  0.377  1.0
  O  O14  1  0.871  0.377  0.871  1.0
  O  O15  1  0.370  0.883  0.370  1.0
  O  O16  1  0.117  0.630  0.630  1.0
  O  O17  1  0.623  0.129  0.129  1.0
  O  O18  1  0.630  0.630  0.117  1.0
  O  O19  1  0.129  0.129  0.623  1.0
  O  O20  1  0.129  0.623  0.129  1.0
  O  O21  1  0.630  0.117  0.630  1.0
[/CIF]
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