The material structure described by Ca2HfO4 crystallizes in the orthorhombic Pbam space group. Ca(1) is bonded in a 7-coordinate geometry to three equivalent O(2) and four equivalent O(1) atoms. Hf(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form edge-sharing HfO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and one Hf(1) atom to form a mixture of distorted corner and edge-sharing OCa4Hf trigonal bipyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Hf(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2HfO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.717
_cell_length_b   9.834
_cell_length_c   3.260
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   183.282
_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
  Ca  Ca0  1  0.066  0.319  0.500  1.0
  Ca  Ca1  1  0.434  0.819  0.500  1.0
  Ca  Ca2  1  0.566  0.181  0.500  1.0
  Ca  Ca3  1  0.934  0.681  0.500  1.0
  Hf  Hf4  1  0.000  0.000  0.000  1.0
  Hf  Hf5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.138  0.807  0.000  1.0
  O  O7  1  0.226  0.045  0.500  1.0
  O  O8  1  0.274  0.545  0.500  1.0
  O  O9  1  0.362  0.307  0.000  1.0
  O  O10  1  0.638  0.693  0.000  1.0
  O  O11  1  0.726  0.455  0.500  1.0
  O  O12  1  0.774  0.955  0.500  1.0
  O  O13  1  0.862  0.193  0.000  1.0
[/CIF]
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The material structure described by Ca2HfO4 crystallizes in the orthorhombic Pbam space group. Ca(1) is bonded in a 7-coordinate geometry to three equivalent O(2) and four equivalent O(1) atoms. Hf(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form edge-sharing HfO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and one Hf(1) atom to form a mixture of distorted corner and edge-sharing OCa4Hf trigonal bipyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Hf(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2HfO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.717
_cell_length_b   9.834
_cell_length_c   3.260
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   183.282
_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
  Ca  Ca0  1  0.066  0.319  0.500  1.0
  Ca  Ca1  1  0.434  0.819  0.500  1.0
  Ca  Ca2  1  0.566  0.181  0.500  1.0
  Ca  Ca3  1  0.934  0.681  0.500  1.0
  Hf  Hf4  1  0.000  0.000  0.000  1.0
  Hf  Hf5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.138  0.807  0.000  1.0
  O  O7  1  0.226  0.045  0.500  1.0
  O  O8  1  0.274  0.545  0.500  1.0
  O  O9  1  0.362  0.307  0.000  1.0
  O  O10  1  0.638  0.693  0.000  1.0
  O  O11  1  0.726  0.455  0.500  1.0
  O  O12  1  0.774  0.955  0.500  1.0
  O  O13  1  0.862  0.193  0.000  1.0
[/CIF]
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