The structure described by NdZrO3 crystallizes in the monoclinic C2/m space group. Nd(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 31-35°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nd(1) and two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_NdZrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.861
_cell_length_b   5.861
_cell_length_c   5.631
_cell_angle_alpha   61.409
_cell_angle_beta   61.409
_cell_angle_gamma   89.433
_symmetry_Int_Tables_number   1
_cell_volume   142.996
_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  0.244  0.244  0.969  1.0
  Nd  Nd1  1  0.756  0.756  0.031  1.0
  Zr  Zr2  1  0.000  0.500  0.500  1.0
  Zr  Zr3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.180  0.820  0.000  1.0
  O  O5  1  0.820  0.180  0.000  1.0
  O  O6  1  0.322  0.678  0.500  1.0
  O  O7  1  0.678  0.322  0.500  1.0
  O  O8  1  0.244  0.244  0.389  1.0
  O  O9  1  0.756  0.756  0.611  1.0
[/CIF]
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The structure described by NdZrO3 crystallizes in the monoclinic C2/m space group. Nd(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 31-35°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nd(1) and two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_NdZrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.861
_cell_length_b   5.861
_cell_length_c   5.631
_cell_angle_alpha   61.409
_cell_angle_beta   61.409
_cell_angle_gamma   89.433
_symmetry_Int_Tables_number   1
_cell_volume   142.996
_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  0.244  0.244  0.969  1.0
  Nd  Nd1  1  0.756  0.756  0.031  1.0
  Zr  Zr2  1  0.000  0.500  0.500  1.0
  Zr  Zr3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.180  0.820  0.000  1.0
  O  O5  1  0.820  0.180  0.000  1.0
  O  O6  1  0.322  0.678  0.500  1.0
  O  O7  1  0.678  0.322  0.500  1.0
  O  O8  1  0.244  0.244  0.389  1.0
  O  O9  1  0.756  0.756  0.611  1.0
[/CIF]
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