The material structure described by HoNdZr2O7 crystallizes in the orthorhombic Imma space group. Ho(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(4) atoms. Nd(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second Zr site, Zr(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ho(1) and two equivalent Nd(1) atoms to form ONd2Ho2 tetrahedra that share corners with two equivalent O(3)Ho2Zr2 tetrahedra, corners with two equivalent O(2)Nd2Zr2 tetrahedra, corners with four equivalent O(1)Nd2Ho2 tetrahedra, corners with eight equivalent O(4)NdHoZr2 tetrahedra,  an edgeedge with one O(3)Ho2Zr2 tetrahedra,  an edgeedge with one O(2)Nd2Zr2 tetrahedra, and edges with four equivalent O(4)NdHoZr2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Zr(2) atoms to form distorted ONd2Zr2 tetrahedra that share corners with two equivalent O(1)Nd2Ho2 tetrahedra, corners with four equivalent O(2)Nd2Zr2 tetrahedra, corners with eight equivalent O(4)NdHoZr2 tetrahedra,  an edgeedge with one O(1)Nd2Ho2 tetrahedra, and edges with four equivalent O(4)NdHoZr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Ho(1) and two equivalent Zr(1) atoms to form distorted OHo2Zr2 tetrahedra that share corners with two equivalent O(1)Nd2Ho2 tetrahedra, corners with four equivalent O(3)Ho2Zr2 tetrahedra, corners with eight equivalent O(4)NdHoZr2 tetrahedra,  an edgeedge with one O(1)Nd2Ho2 tetrahedra, and edges with four equivalent O(4)NdHoZr2 tetrahedra. In the fourth O site, O(4) is bonded to one Ho(1), one Nd(1), one Zr(1), and one Zr(2) atom to form distorted ONdHoZr2 tetrahedra that share corners with two equivalent O(3)Ho2Zr2 tetrahedra, corners with two equivalent O(1)Nd2Ho2 tetrahedra, corners with two equivalent O(2)Nd2Zr2 tetrahedra, corners with eight equivalent O(4)NdHoZr2 tetrahedra,  an edgeedge with one O(3)Ho2Zr2 tetrahedra,  an edgeedge with one O(1)Nd2Ho2 tetrahedra,  an edgeedge with one O(2)Nd2Zr2 tetrahedra, and edges with two equivalent O(4)NdHoZr2 tetrahedra. is represented by the CIF file [CIF]
data_NdHoZr2O7
_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   120.065
_cell_angle_beta   120.002
_cell_angle_gamma   89.941
_symmetry_Int_Tables_number   1
_cell_volume   305.893
_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  0.500  0.500  0.500  1.0
  Nd  Nd1  1  0.500  0.000  0.000  1.0
  Ho  Ho2  1  0.500  0.500  0.000  1.0
  Ho  Ho3  1  0.000  0.500  0.500  1.0
  Zr  Zr4  1  0.000  0.000  0.500  1.0
  Zr  Zr5  1  0.000  0.500  0.000  1.0
  Zr  Zr6  1  0.000  0.000  0.000  1.0
  Zr  Zr7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.366  0.616  0.750  1.0
  O  O9  1  0.634  0.384  0.250  1.0
  O  O10  1  0.338  0.088  0.250  1.0
  O  O11  1  0.912  0.662  0.250  1.0
  O  O12  1  0.338  0.661  0.247  1.0
  O  O13  1  0.915  0.091  0.253  1.0
  O  O14  1  0.338  0.091  0.677  1.0
  O  O15  1  0.915  0.661  0.823  1.0
  O  O16  1  0.662  0.912  0.750  1.0
  O  O17  1  0.088  0.338  0.750  1.0
  O  O18  1  0.662  0.339  0.753  1.0
  O  O19  1  0.085  0.909  0.747  1.0
  O  O20  1  0.662  0.909  0.323  1.0
  O  O21  1  0.085  0.339  0.177  1.0
[/CIF]
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The material structure described by HoNdZr2O7 crystallizes in the orthorhombic Imma space group. Ho(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(4) atoms. Nd(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second Zr site, Zr(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ho(1) and two equivalent Nd(1) atoms to form ONd2Ho2 tetrahedra that share corners with two equivalent O(3)Ho2Zr2 tetrahedra, corners with two equivalent O(2)Nd2Zr2 tetrahedra, corners with four equivalent O(1)Nd2Ho2 tetrahedra, corners with eight equivalent O(4)NdHoZr2 tetrahedra,  an edgeedge with one O(3)Ho2Zr2 tetrahedra,  an edgeedge with one O(2)Nd2Zr2 tetrahedra, and edges with four equivalent O(4)NdHoZr2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Zr(2) atoms to form distorted ONd2Zr2 tetrahedra that share corners with two equivalent O(1)Nd2Ho2 tetrahedra, corners with four equivalent O(2)Nd2Zr2 tetrahedra, corners with eight equivalent O(4)NdHoZr2 tetrahedra,  an edgeedge with one O(1)Nd2Ho2 tetrahedra, and edges with four equivalent O(4)NdHoZr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Ho(1) and two equivalent Zr(1) atoms to form distorted OHo2Zr2 tetrahedra that share corners with two equivalent O(1)Nd2Ho2 tetrahedra, corners with four equivalent O(3)Ho2Zr2 tetrahedra, corners with eight equivalent O(4)NdHoZr2 tetrahedra,  an edgeedge with one O(1)Nd2Ho2 tetrahedra, and edges with four equivalent O(4)NdHoZr2 tetrahedra. In the fourth O site, O(4) is bonded to one Ho(1), one Nd(1), one Zr(1), and one Zr(2) atom to form distorted ONdHoZr2 tetrahedra that share corners with two equivalent O(3)Ho2Zr2 tetrahedra, corners with two equivalent O(1)Nd2Ho2 tetrahedra, corners with two equivalent O(2)Nd2Zr2 tetrahedra, corners with eight equivalent O(4)NdHoZr2 tetrahedra,  an edgeedge with one O(3)Ho2Zr2 tetrahedra,  an edgeedge with one O(1)Nd2Ho2 tetrahedra,  an edgeedge with one O(2)Nd2Zr2 tetrahedra, and edges with two equivalent O(4)NdHoZr2 tetrahedra. is represented by the CIF file [CIF]
data_NdHoZr2O7
_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   120.065
_cell_angle_beta   120.002
_cell_angle_gamma   89.941
_symmetry_Int_Tables_number   1
_cell_volume   305.893
_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  0.500  0.500  0.500  1.0
  Nd  Nd1  1  0.500  0.000  0.000  1.0
  Ho  Ho2  1  0.500  0.500  0.000  1.0
  Ho  Ho3  1  0.000  0.500  0.500  1.0
  Zr  Zr4  1  0.000  0.000  0.500  1.0
  Zr  Zr5  1  0.000  0.500  0.000  1.0
  Zr  Zr6  1  0.000  0.000  0.000  1.0
  Zr  Zr7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.366  0.616  0.750  1.0
  O  O9  1  0.634  0.384  0.250  1.0
  O  O10  1  0.338  0.088  0.250  1.0
  O  O11  1  0.912  0.662  0.250  1.0
  O  O12  1  0.338  0.661  0.247  1.0
  O  O13  1  0.915  0.091  0.253  1.0
  O  O14  1  0.338  0.091  0.677  1.0
  O  O15  1  0.915  0.661  0.823  1.0
  O  O16  1  0.662  0.912  0.750  1.0
  O  O17  1  0.088  0.338  0.750  1.0
  O  O18  1  0.662  0.339  0.753  1.0
  O  O19  1  0.085  0.909  0.747  1.0
  O  O20  1  0.662  0.909  0.323  1.0
  O  O21  1  0.085  0.339  0.177  1.0
[/CIF]
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