The crystal structure described by La3HfGa5O14 is Esseneite-like structured and crystallizes in the trigonal P321 space group. La(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Ga(2)O4 tetrahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(2) and three equivalent O(3) atoms to form corner-sharing GaO4 tetrahedra. In the second Ga site, Ga(2) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form GaO4 tetrahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with two equivalent Ga(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(1), one Hf(1), and one Ga(2) atom. In the second O site, O(2) is bonded to three equivalent La(1) and one Ga(1) atom to form corner-sharing OLa3Ga tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent La(1), one Ga(1), and one Ga(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3HfGa5O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.353
_cell_length_b   8.353
_cell_length_c   5.204
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   314.479
_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
  La  La0  1  0.574  0.000  0.000  1.0
  La  La1  1  0.000  0.574  0.000  1.0
  La  La2  1  0.426  0.426  0.000  1.0
  Hf  Hf3  1  0.000  0.000  0.000  1.0
  Ga  Ga4  1  0.333  0.667  0.530  1.0
  Ga  Ga5  1  0.667  0.333  0.470  1.0
  Ga  Ga6  1  0.244  0.000  0.500  1.0
  Ga  Ga7  1  0.000  0.244  0.500  1.0
  Ga  Ga8  1  0.756  0.756  0.500  1.0
  O  O9  1  0.147  0.227  0.243  1.0
  O  O10  1  0.773  0.921  0.243  1.0
  O  O11  1  0.227  0.147  0.757  1.0
  O  O12  1  0.079  0.853  0.243  1.0
  O  O13  1  0.921  0.773  0.757  1.0
  O  O14  1  0.853  0.079  0.757  1.0
  O  O15  1  0.333  0.667  0.180  1.0
  O  O16  1  0.667  0.333  0.820  1.0
  O  O17  1  0.458  0.147  0.302  1.0
  O  O18  1  0.853  0.311  0.302  1.0
  O  O19  1  0.147  0.458  0.698  1.0
  O  O20  1  0.689  0.542  0.302  1.0
  O  O21  1  0.311  0.853  0.698  1.0
  O  O22  1  0.542  0.689  0.698  1.0
[/CIF]
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The crystal structure described by La3HfGa5O14 is Esseneite-like structured and crystallizes in the trigonal P321 space group. La(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Ga(2)O4 tetrahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(2) and three equivalent O(3) atoms to form corner-sharing GaO4 tetrahedra. In the second Ga site, Ga(2) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form GaO4 tetrahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with two equivalent Ga(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(1), one Hf(1), and one Ga(2) atom. In the second O site, O(2) is bonded to three equivalent La(1) and one Ga(1) atom to form corner-sharing OLa3Ga tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent La(1), one Ga(1), and one Ga(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3HfGa5O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.353
_cell_length_b   8.353
_cell_length_c   5.204
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   314.479
_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
  La  La0  1  0.574  0.000  0.000  1.0
  La  La1  1  0.000  0.574  0.000  1.0
  La  La2  1  0.426  0.426  0.000  1.0
  Hf  Hf3  1  0.000  0.000  0.000  1.0
  Ga  Ga4  1  0.333  0.667  0.530  1.0
  Ga  Ga5  1  0.667  0.333  0.470  1.0
  Ga  Ga6  1  0.244  0.000  0.500  1.0
  Ga  Ga7  1  0.000  0.244  0.500  1.0
  Ga  Ga8  1  0.756  0.756  0.500  1.0
  O  O9  1  0.147  0.227  0.243  1.0
  O  O10  1  0.773  0.921  0.243  1.0
  O  O11  1  0.227  0.147  0.757  1.0
  O  O12  1  0.079  0.853  0.243  1.0
  O  O13  1  0.921  0.773  0.757  1.0
  O  O14  1  0.853  0.079  0.757  1.0
  O  O15  1  0.333  0.667  0.180  1.0
  O  O16  1  0.667  0.333  0.820  1.0
  O  O17  1  0.458  0.147  0.302  1.0
  O  O18  1  0.853  0.311  0.302  1.0
  O  O19  1  0.147  0.458  0.698  1.0
  O  O20  1  0.689  0.542  0.302  1.0
  O  O21  1  0.311  0.853  0.698  1.0
  O  O22  1  0.542  0.689  0.698  1.0
[/CIF]
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