The compound described by HoNd3Zr4O14 crystallizes in the trigonal R-3m space group. Ho(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1) and six equivalent O(2) atoms. Nd(1) is bonded in a body-centered cubic geometry to two equivalent O(1), 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 to six equivalent O(3) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second Zr site, Zr(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ho(1) and three equivalent Nd(1) atoms to form ONd3Ho tetrahedra that share corners with four equivalent O(1)Nd3Ho tetrahedra, corners with six equivalent O(3)Nd2Zr2 tetrahedra, corners with six equivalent O(2)NdHoZr2 tetrahedra, edges with three equivalent O(3)Nd2Zr2 tetrahedra, and edges with three equivalent O(2)NdHoZr2 tetrahedra. In the second O site, O(2) is bonded to one Ho(1), one Nd(1), and two equivalent Zr(2) atoms to form distorted ONdHoZr2 tetrahedra that share corners with two equivalent O(1)Nd3Ho tetrahedra, corners with four equivalent O(3)Nd2Zr2 tetrahedra, corners with eight equivalent O(2)NdHoZr2 tetrahedra,  an edgeedge with one O(1)Nd3Ho tetrahedra, edges with two equivalent O(3)Nd2Zr2 tetrahedra, and edges with two equivalent O(2)NdHoZr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Nd(1), one Zr(1), and one Zr(2) atom to form distorted ONd2Zr2 tetrahedra that share corners with two equivalent O(1)Nd3Ho tetrahedra, corners with four equivalent O(2)NdHoZr2 tetrahedra, corners with eight equivalent O(3)Nd2Zr2 tetrahedra,  an edgeedge with one O(1)Nd3Ho tetrahedra, edges with two equivalent O(3)Nd2Zr2 tetrahedra, and edges with two equivalent O(2)NdHoZr2 tetrahedra. is represented by the CIF file [CIF]
data_Nd3HoZr4O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.583
_cell_length_b   7.583
_cell_length_c   7.583
_cell_angle_alpha   60.049
_cell_angle_beta   60.049
_cell_angle_gamma   60.049
_symmetry_Int_Tables_number   1
_cell_volume   308.695
_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  0.000  0.500  0.500  1.0
  Nd  Nd1  1  0.500  0.500  0.000  1.0
  Nd  Nd2  1  0.500  0.000  0.500  1.0
  Ho  Ho3  1  0.500  0.500  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  0.379  0.379  0.379  1.0
  O  O9  1  0.621  0.621  0.621  1.0
  O  O10  1  0.911  0.337  0.337  1.0
  O  O11  1  0.337  0.913  0.913  1.0
  O  O12  1  0.337  0.337  0.911  1.0
  O  O13  1  0.913  0.913  0.337  1.0
  O  O14  1  0.913  0.337  0.913  1.0
  O  O15  1  0.337  0.911  0.337  1.0
  O  O16  1  0.089  0.663  0.663  1.0
  O  O17  1  0.663  0.087  0.087  1.0
  O  O18  1  0.663  0.663  0.089  1.0
  O  O19  1  0.087  0.087  0.663  1.0
  O  O20  1  0.087  0.663  0.087  1.0
  O  O21  1  0.663  0.089  0.663  1.0
[/CIF]
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The compound described by HoNd3Zr4O14 crystallizes in the trigonal R-3m space group. Ho(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1) and six equivalent O(2) atoms. Nd(1) is bonded in a body-centered cubic geometry to two equivalent O(1), 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 to six equivalent O(3) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second Zr site, Zr(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ho(1) and three equivalent Nd(1) atoms to form ONd3Ho tetrahedra that share corners with four equivalent O(1)Nd3Ho tetrahedra, corners with six equivalent O(3)Nd2Zr2 tetrahedra, corners with six equivalent O(2)NdHoZr2 tetrahedra, edges with three equivalent O(3)Nd2Zr2 tetrahedra, and edges with three equivalent O(2)NdHoZr2 tetrahedra. In the second O site, O(2) is bonded to one Ho(1), one Nd(1), and two equivalent Zr(2) atoms to form distorted ONdHoZr2 tetrahedra that share corners with two equivalent O(1)Nd3Ho tetrahedra, corners with four equivalent O(3)Nd2Zr2 tetrahedra, corners with eight equivalent O(2)NdHoZr2 tetrahedra,  an edgeedge with one O(1)Nd3Ho tetrahedra, edges with two equivalent O(3)Nd2Zr2 tetrahedra, and edges with two equivalent O(2)NdHoZr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Nd(1), one Zr(1), and one Zr(2) atom to form distorted ONd2Zr2 tetrahedra that share corners with two equivalent O(1)Nd3Ho tetrahedra, corners with four equivalent O(2)NdHoZr2 tetrahedra, corners with eight equivalent O(3)Nd2Zr2 tetrahedra,  an edgeedge with one O(1)Nd3Ho tetrahedra, edges with two equivalent O(3)Nd2Zr2 tetrahedra, and edges with two equivalent O(2)NdHoZr2 tetrahedra. is represented by the CIF file [CIF]
data_Nd3HoZr4O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.583
_cell_length_b   7.583
_cell_length_c   7.583
_cell_angle_alpha   60.049
_cell_angle_beta   60.049
_cell_angle_gamma   60.049
_symmetry_Int_Tables_number   1
_cell_volume   308.695
_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  0.000  0.500  0.500  1.0
  Nd  Nd1  1  0.500  0.500  0.000  1.0
  Nd  Nd2  1  0.500  0.000  0.500  1.0
  Ho  Ho3  1  0.500  0.500  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  0.379  0.379  0.379  1.0
  O  O9  1  0.621  0.621  0.621  1.0
  O  O10  1  0.911  0.337  0.337  1.0
  O  O11  1  0.337  0.913  0.913  1.0
  O  O12  1  0.337  0.337  0.911  1.0
  O  O13  1  0.913  0.913  0.337  1.0
  O  O14  1  0.913  0.337  0.913  1.0
  O  O15  1  0.337  0.911  0.337  1.0
  O  O16  1  0.089  0.663  0.663  1.0
  O  O17  1  0.663  0.087  0.087  1.0
  O  O18  1  0.663  0.663  0.089  1.0
  O  O19  1  0.087  0.087  0.663  1.0
  O  O20  1  0.087  0.663  0.087  1.0
  O  O21  1  0.663  0.089  0.663  1.0
[/CIF]
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