The crystal structure described by Ca2HfO4 crystallizes in the orthorhombic Pbca space group. Ca(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. Hf(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ca(1) and one Hf(1) atom to form corner-sharing OCa3Hf tetrahedra. 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 CIF file [CIF]
data_Ca2HfO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.693
_cell_length_b   5.763
_cell_length_c   12.025
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   394.596
_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
  Ca  Ca0  1  0.018  0.048  0.346  1.0
  Ca  Ca1  1  0.018  0.452  0.846  1.0
  Ca  Ca2  1  0.482  0.548  0.346  1.0
  Ca  Ca3  1  0.482  0.952  0.846  1.0
  Ca  Ca4  1  0.518  0.048  0.154  1.0
  Ca  Ca5  1  0.518  0.452  0.654  1.0
  Ca  Ca6  1  0.982  0.548  0.154  1.0
  Ca  Ca7  1  0.982  0.952  0.654  1.0
  Hf  Hf8  1  0.000  0.000  0.000  1.0
  Hf  Hf9  1  0.000  0.500  0.500  1.0
  Hf  Hf10  1  0.500  0.500  0.000  1.0
  Hf  Hf11  1  0.500  0.000  0.500  1.0
  O  O12  1  0.085  0.461  0.332  1.0
  O  O13  1  0.085  0.039  0.832  1.0
  O  O14  1  0.193  0.306  0.029  1.0
  O  O15  1  0.193  0.194  0.529  1.0
  O  O16  1  0.307  0.806  0.029  1.0
  O  O17  1  0.307  0.694  0.529  1.0
  O  O18  1  0.415  0.539  0.832  1.0
  O  O19  1  0.415  0.961  0.332  1.0
  O  O20  1  0.585  0.039  0.668  1.0
  O  O21  1  0.585  0.461  0.168  1.0
  O  O22  1  0.693  0.306  0.471  1.0
  O  O23  1  0.693  0.194  0.971  1.0
  O  O24  1  0.807  0.806  0.471  1.0
  O  O25  1  0.807  0.694  0.971  1.0
  O  O26  1  0.915  0.961  0.168  1.0
  O  O27  1  0.915  0.539  0.668  1.0
[/CIF]
.
The crystal structure described by Ca2HfO4 crystallizes in the orthorhombic Pbca space group. Ca(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. Hf(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ca(1) and one Hf(1) atom to form corner-sharing OCa3Hf tetrahedra. 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 CIF file [CIF]
data_Ca2HfO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.693
_cell_length_b   5.763
_cell_length_c   12.025
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   394.596
_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
  Ca  Ca0  1  0.018  0.048  0.346  1.0
  Ca  Ca1  1  0.018  0.452  0.846  1.0
  Ca  Ca2  1  0.482  0.548  0.346  1.0
  Ca  Ca3  1  0.482  0.952  0.846  1.0
  Ca  Ca4  1  0.518  0.048  0.154  1.0
  Ca  Ca5  1  0.518  0.452  0.654  1.0
  Ca  Ca6  1  0.982  0.548  0.154  1.0
  Ca  Ca7  1  0.982  0.952  0.654  1.0
  Hf  Hf8  1  0.000  0.000  0.000  1.0
  Hf  Hf9  1  0.000  0.500  0.500  1.0
  Hf  Hf10  1  0.500  0.500  0.000  1.0
  Hf  Hf11  1  0.500  0.000  0.500  1.0
  O  O12  1  0.085  0.461  0.332  1.0
  O  O13  1  0.085  0.039  0.832  1.0
  O  O14  1  0.193  0.306  0.029  1.0
  O  O15  1  0.193  0.194  0.529  1.0
  O  O16  1  0.307  0.806  0.029  1.0
  O  O17  1  0.307  0.694  0.529  1.0
  O  O18  1  0.415  0.539  0.832  1.0
  O  O19  1  0.415  0.961  0.332  1.0
  O  O20  1  0.585  0.039  0.668  1.0
  O  O21  1  0.585  0.461  0.168  1.0
  O  O22  1  0.693  0.306  0.471  1.0
  O  O23  1  0.693  0.194  0.971  1.0
  O  O24  1  0.807  0.806  0.471  1.0
  O  O25  1  0.807  0.694  0.971  1.0
  O  O26  1  0.915  0.961  0.168  1.0
  O  O27  1  0.915  0.539  0.668  1.0
[/CIF]
.