The compound described by BaHf(SiO3)3 crystallizes in the hexagonal P-6c2 space group. Ba(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. Hf(1) is bonded to six equivalent O(2) atoms to form HfO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra. Si(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Hf(1), and one Si(1) atom. is represented by the CIF file [CIF]
data_BaHf(SiO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.836
_cell_length_b   6.836
_cell_length_c   10.110
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   409.150
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.000  0.000  0.500  1.0
  Hf  Hf2  1  0.333  0.667  0.000  1.0
  Hf  Hf3  1  0.333  0.667  0.500  1.0
  Si  Si4  1  0.948  0.394  0.750  1.0
  Si  Si5  1  0.606  0.554  0.750  1.0
  Si  Si6  1  0.446  0.052  0.750  1.0
  Si  Si7  1  0.948  0.554  0.250  1.0
  Si  Si8  1  0.606  0.052  0.250  1.0
  Si  Si9  1  0.446  0.394  0.250  1.0
  O  O10  1  0.861  0.581  0.750  1.0
  O  O11  1  0.419  0.280  0.750  1.0
  O  O12  1  0.720  0.139  0.750  1.0
  O  O13  1  0.861  0.280  0.250  1.0
  O  O14  1  0.419  0.139  0.250  1.0
  O  O15  1  0.720  0.581  0.250  1.0
  O  O16  1  0.087  0.411  0.884  1.0
  O  O17  1  0.589  0.676  0.884  1.0
  O  O18  1  0.324  0.913  0.884  1.0
  O  O19  1  0.087  0.411  0.616  1.0
  O  O20  1  0.589  0.676  0.616  1.0
  O  O21  1  0.324  0.913  0.616  1.0
  O  O22  1  0.087  0.676  0.384  1.0
  O  O23  1  0.589  0.913  0.384  1.0
  O  O24  1  0.324  0.411  0.384  1.0
  O  O25  1  0.087  0.676  0.116  1.0
  O  O26  1  0.589  0.913  0.116  1.0
  O  O27  1  0.324  0.411  0.116  1.0
[/CIF]
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The compound described by BaHf(SiO3)3 crystallizes in the hexagonal P-6c2 space group. Ba(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. Hf(1) is bonded to six equivalent O(2) atoms to form HfO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra. Si(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Hf(1), and one Si(1) atom. is represented by the CIF file [CIF]
data_BaHf(SiO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.836
_cell_length_b   6.836
_cell_length_c   10.110
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   409.150
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.000  0.000  0.500  1.0
  Hf  Hf2  1  0.333  0.667  0.000  1.0
  Hf  Hf3  1  0.333  0.667  0.500  1.0
  Si  Si4  1  0.948  0.394  0.750  1.0
  Si  Si5  1  0.606  0.554  0.750  1.0
  Si  Si6  1  0.446  0.052  0.750  1.0
  Si  Si7  1  0.948  0.554  0.250  1.0
  Si  Si8  1  0.606  0.052  0.250  1.0
  Si  Si9  1  0.446  0.394  0.250  1.0
  O  O10  1  0.861  0.581  0.750  1.0
  O  O11  1  0.419  0.280  0.750  1.0
  O  O12  1  0.720  0.139  0.750  1.0
  O  O13  1  0.861  0.280  0.250  1.0
  O  O14  1  0.419  0.139  0.250  1.0
  O  O15  1  0.720  0.581  0.250  1.0
  O  O16  1  0.087  0.411  0.884  1.0
  O  O17  1  0.589  0.676  0.884  1.0
  O  O18  1  0.324  0.913  0.884  1.0
  O  O19  1  0.087  0.411  0.616  1.0
  O  O20  1  0.589  0.676  0.616  1.0
  O  O21  1  0.324  0.913  0.616  1.0
  O  O22  1  0.087  0.676  0.384  1.0
  O  O23  1  0.589  0.913  0.384  1.0
  O  O24  1  0.324  0.411  0.384  1.0
  O  O25  1  0.087  0.676  0.116  1.0
  O  O26  1  0.589  0.913  0.116  1.0
  O  O27  1  0.324  0.411  0.116  1.0
[/CIF]
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