The material described by BaHf(PO4)2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 10-coordinate geometry to four equivalent O(1) and six equivalent O(3) atoms. Hf(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-39°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Hf(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Hf(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(1) atom. is represented by the CIF card [CIF]
data_BaHf(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.100
_cell_length_b   5.100
_cell_length_c   7.956
_cell_angle_alpha   86.939
_cell_angle_beta   86.939
_cell_angle_gamma   63.226
_symmetry_Int_Tables_number   1
_cell_volume   184.393
_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
  Ba  Ba0  1  0.000  0.000  0.500  1.0
  Hf  Hf1  1  0.000  0.000  0.000  1.0
  P  P2  1  0.362  0.362  0.780  1.0
  P  P3  1  0.638  0.638  0.220  1.0
  O  O4  1  0.302  0.775  0.187  1.0
  O  O5  1  0.223  0.223  0.910  1.0
  O  O6  1  0.318  0.318  0.597  1.0
  O  O7  1  0.682  0.682  0.403  1.0
  O  O8  1  0.777  0.777  0.090  1.0
  O  O9  1  0.775  0.302  0.187  1.0
  O  O10  1  0.225  0.698  0.813  1.0
  O  O11  1  0.698  0.225  0.813  1.0
[/CIF]
.
The material described by BaHf(PO4)2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 10-coordinate geometry to four equivalent O(1) and six equivalent O(3) atoms. Hf(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-39°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1), one Hf(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Hf(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(1) atom. is represented by the CIF card [CIF]
data_BaHf(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.100
_cell_length_b   5.100
_cell_length_c   7.956
_cell_angle_alpha   86.939
_cell_angle_beta   86.939
_cell_angle_gamma   63.226
_symmetry_Int_Tables_number   1
_cell_volume   184.393
_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
  Ba  Ba0  1  0.000  0.000  0.500  1.0
  Hf  Hf1  1  0.000  0.000  0.000  1.0
  P  P2  1  0.362  0.362  0.780  1.0
  P  P3  1  0.638  0.638  0.220  1.0
  O  O4  1  0.302  0.775  0.187  1.0
  O  O5  1  0.223  0.223  0.910  1.0
  O  O6  1  0.318  0.318  0.597  1.0
  O  O7  1  0.682  0.682  0.403  1.0
  O  O8  1  0.777  0.777  0.090  1.0
  O  O9  1  0.775  0.302  0.187  1.0
  O  O10  1  0.225  0.698  0.813  1.0
  O  O11  1  0.698  0.225  0.813  1.0
[/CIF]
.