The compound described by SrNdHf2O6 crystallizes in the orthorhombic Cmmm space group. Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Nd(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. Hf(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 0-31°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Hf(1) atoms to form a mixture of distorted corner and edge-sharing OSr2Nd2Hf2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(1) and two equivalent Hf(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Hf(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrNdHf2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.219
_cell_length_b   5.701
_cell_length_c   5.701
_cell_angle_alpha   91.350
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   137.069
_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
  Sr  Sr0  1  0.500  0.500  0.500  1.0
  Nd  Nd1  1  0.500  0.000  0.000  1.0
  Hf  Hf2  1  0.000  0.000  0.500  1.0
  Hf  Hf3  1  0.000  0.500  0.000  1.0
  O  O4  1  0.500  0.000  0.500  1.0
  O  O5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.000  0.318  0.682  1.0
  O  O7  1  0.000  0.682  0.318  1.0
  O  O8  1  0.000  0.820  0.820  1.0
  O  O9  1  0.000  0.180  0.180  1.0
[/CIF]
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The compound described by SrNdHf2O6 crystallizes in the orthorhombic Cmmm space group. Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Nd(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. Hf(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 0-31°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Hf(1) atoms to form a mixture of distorted corner and edge-sharing OSr2Nd2Hf2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(1) and two equivalent Hf(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Hf(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrNdHf2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.219
_cell_length_b   5.701
_cell_length_c   5.701
_cell_angle_alpha   91.350
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   137.069
_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
  Sr  Sr0  1  0.500  0.500  0.500  1.0
  Nd  Nd1  1  0.500  0.000  0.000  1.0
  Hf  Hf2  1  0.000  0.000  0.500  1.0
  Hf  Hf3  1  0.000  0.500  0.000  1.0
  O  O4  1  0.500  0.000  0.500  1.0
  O  O5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.000  0.318  0.682  1.0
  O  O7  1  0.000  0.682  0.318  1.0
  O  O8  1  0.000  0.820  0.820  1.0
  O  O9  1  0.000  0.180  0.180  1.0
[/CIF]
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