The material described by Sr2HfO4 is (La,Ba)CuO4-like structured and crystallizes in the tetragonal P4_2/ncm space group. Sr(1) is bonded in a 9-coordinate geometry to two equivalent O(2), two equivalent O(3), and five equivalent O(1) 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 0-17°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to five equivalent Sr(1) and one Hf(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Sr(1) and two equivalent Hf(1) atoms. In the third O site, O(3) is bonded to four equivalent Sr(1) and two equivalent Hf(1) atoms to form a mixture of distorted corner and edge-sharing OSr4Hf2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Sr2HfO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.796
_cell_length_b   5.796
_cell_length_c   12.614
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   423.781
_cell_formula_units_Z   4
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  0.262  0.762  0.102  1.0
  Sr  Sr1  1  0.262  0.238  0.602  1.0
  Sr  Sr2  1  0.738  0.762  0.602  1.0
  Sr  Sr3  1  0.738  0.238  0.102  1.0
  Sr  Sr4  1  0.762  0.262  0.398  1.0
  Sr  Sr5  1  0.762  0.738  0.898  1.0
  Sr  Sr6  1  0.238  0.262  0.898  1.0
  Sr  Sr7  1  0.238  0.738  0.398  1.0
  Hf  Hf8  1  0.250  0.750  0.750  1.0
  Hf  Hf9  1  0.250  0.250  0.250  1.0
  Hf  Hf10  1  0.750  0.250  0.750  1.0
  Hf  Hf11  1  0.750  0.750  0.250  1.0
  O  O12  1  0.291  0.209  0.087  1.0
  O  O13  1  0.291  0.791  0.587  1.0
  O  O14  1  0.500  0.000  0.775  1.0
  O  O15  1  0.500  0.000  0.275  1.0
  O  O16  1  0.500  0.500  0.750  1.0
  O  O17  1  0.500  0.500  0.250  1.0
  O  O18  1  0.709  0.209  0.587  1.0
  O  O19  1  0.709  0.791  0.087  1.0
  O  O20  1  0.791  0.291  0.913  1.0
  O  O21  1  0.791  0.709  0.413  1.0
  O  O22  1  0.000  0.000  0.250  1.0
  O  O23  1  0.000  0.500  0.225  1.0
  O  O24  1  0.000  0.000  0.750  1.0
  O  O25  1  0.000  0.500  0.725  1.0
  O  O26  1  0.209  0.709  0.913  1.0
  O  O27  1  0.209  0.291  0.413  1.0
[/CIF]
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The material described by Sr2HfO4 is (La,Ba)CuO4-like structured and crystallizes in the tetragonal P4_2/ncm space group. Sr(1) is bonded in a 9-coordinate geometry to two equivalent O(2), two equivalent O(3), and five equivalent O(1) 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 0-17°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to five equivalent Sr(1) and one Hf(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Sr(1) and two equivalent Hf(1) atoms. In the third O site, O(3) is bonded to four equivalent Sr(1) and two equivalent Hf(1) atoms to form a mixture of distorted corner and edge-sharing OSr4Hf2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Sr2HfO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.796
_cell_length_b   5.796
_cell_length_c   12.614
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   423.781
_cell_formula_units_Z   4
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  0.262  0.762  0.102  1.0
  Sr  Sr1  1  0.262  0.238  0.602  1.0
  Sr  Sr2  1  0.738  0.762  0.602  1.0
  Sr  Sr3  1  0.738  0.238  0.102  1.0
  Sr  Sr4  1  0.762  0.262  0.398  1.0
  Sr  Sr5  1  0.762  0.738  0.898  1.0
  Sr  Sr6  1  0.238  0.262  0.898  1.0
  Sr  Sr7  1  0.238  0.738  0.398  1.0
  Hf  Hf8  1  0.250  0.750  0.750  1.0
  Hf  Hf9  1  0.250  0.250  0.250  1.0
  Hf  Hf10  1  0.750  0.250  0.750  1.0
  Hf  Hf11  1  0.750  0.750  0.250  1.0
  O  O12  1  0.291  0.209  0.087  1.0
  O  O13  1  0.291  0.791  0.587  1.0
  O  O14  1  0.500  0.000  0.775  1.0
  O  O15  1  0.500  0.000  0.275  1.0
  O  O16  1  0.500  0.500  0.750  1.0
  O  O17  1  0.500  0.500  0.250  1.0
  O  O18  1  0.709  0.209  0.587  1.0
  O  O19  1  0.709  0.791  0.087  1.0
  O  O20  1  0.791  0.291  0.913  1.0
  O  O21  1  0.791  0.709  0.413  1.0
  O  O22  1  0.000  0.000  0.250  1.0
  O  O23  1  0.000  0.500  0.225  1.0
  O  O24  1  0.000  0.000  0.750  1.0
  O  O25  1  0.000  0.500  0.725  1.0
  O  O26  1  0.209  0.709  0.913  1.0
  O  O27  1  0.209  0.291  0.413  1.0
[/CIF]
.