The material structure described by SrNdHf4O12 crystallizes in the orthorhombic Amm2 space group. Sr(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms. Nd(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. Hf(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 10-37°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sr(1) and two equivalent Hf(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Nd(1) and two equivalent Hf(1) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Sr(1), one Nd(1), and two equivalent Hf(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Sr(1) and two equivalent Hf(1) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Nd(1) and two equivalent Hf(1) atoms. is represented by the CIF file [CIF]
data_SrNdHf4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.768
_cell_length_b   5.768
_cell_length_c   8.202
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.441
_symmetry_Int_Tables_number   1
_cell_volume   272.874
_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  0.973  0.027  0.000  1.0
  Nd  Nd1  1  0.532  0.468  0.500  1.0
  Hf  Hf2  1  0.488  0.988  0.251  1.0
  Hf  Hf3  1  0.488  0.988  0.749  1.0
  Hf  Hf4  1  0.012  0.512  0.749  1.0
  Hf  Hf5  1  0.012  0.512  0.251  1.0
  O  O6  1  0.213  0.216  0.240  1.0
  O  O7  1  0.784  0.787  0.240  1.0
  O  O8  1  0.784  0.787  0.760  1.0
  O  O9  1  0.213  0.216  0.760  1.0
  O  O10  1  0.306  0.694  0.308  1.0
  O  O11  1  0.722  0.278  0.239  1.0
  O  O12  1  0.722  0.278  0.761  1.0
  O  O13  1  0.306  0.694  0.692  1.0
  O  O14  1  0.460  0.974  0.000  1.0
  O  O15  1  0.509  0.064  0.500  1.0
  O  O16  1  0.026  0.540  0.000  1.0
  O  O17  1  0.936  0.491  0.500  1.0
[/CIF]
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The material structure described by SrNdHf4O12 crystallizes in the orthorhombic Amm2 space group. Sr(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms. Nd(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. Hf(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 10-37°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sr(1) and two equivalent Hf(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Nd(1) and two equivalent Hf(1) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Sr(1), one Nd(1), and two equivalent Hf(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Sr(1) and two equivalent Hf(1) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Nd(1) and two equivalent Hf(1) atoms. is represented by the CIF file [CIF]
data_SrNdHf4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.768
_cell_length_b   5.768
_cell_length_c   8.202
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.441
_symmetry_Int_Tables_number   1
_cell_volume   272.874
_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  0.973  0.027  0.000  1.0
  Nd  Nd1  1  0.532  0.468  0.500  1.0
  Hf  Hf2  1  0.488  0.988  0.251  1.0
  Hf  Hf3  1  0.488  0.988  0.749  1.0
  Hf  Hf4  1  0.012  0.512  0.749  1.0
  Hf  Hf5  1  0.012  0.512  0.251  1.0
  O  O6  1  0.213  0.216  0.240  1.0
  O  O7  1  0.784  0.787  0.240  1.0
  O  O8  1  0.784  0.787  0.760  1.0
  O  O9  1  0.213  0.216  0.760  1.0
  O  O10  1  0.306  0.694  0.308  1.0
  O  O11  1  0.722  0.278  0.239  1.0
  O  O12  1  0.722  0.278  0.761  1.0
  O  O13  1  0.306  0.694  0.692  1.0
  O  O14  1  0.460  0.974  0.000  1.0
  O  O15  1  0.509  0.064  0.500  1.0
  O  O16  1  0.026  0.540  0.000  1.0
  O  O17  1  0.936  0.491  0.500  1.0
[/CIF]
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