The material described by La3YHf4O14 crystallizes in the trigonal R-3m space group. La(1) is bonded in a distorted hexagonal planar geometry to two equivalent O(2) and four equivalent O(3) atoms. Y(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a body-centered cubic geometry to two equivalent O(1) and six equivalent O(3) atoms. In the second Hf site, Hf(2) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Hf(1) and three equivalent Hf(2) atoms to form OHf4 tetrahedra that share corners with four equivalent O(1)Hf4 tetrahedra, corners with six equivalent O(3)La2Hf2 tetrahedra, corners with six equivalent O(2)LaYHf2 tetrahedra, edges with three equivalent O(3)La2Hf2 tetrahedra, and edges with three equivalent O(2)LaYHf2 tetrahedra. In the second O site, O(2) is bonded to one La(1), one Y(1), and two equivalent Hf(2) atoms to form OLaYHf2 tetrahedra that share corners with two equivalent O(1)Hf4 tetrahedra, corners with four equivalent O(3)La2Hf2 tetrahedra, corners with eight equivalent O(2)LaYHf2 tetrahedra,  an edgeedge with one O(1)Hf4 tetrahedra, edges with two equivalent O(3)La2Hf2 tetrahedra, and edges with two equivalent O(2)LaYHf2 tetrahedra. In the third O site, O(3) is bonded to two equivalent La(1), one Hf(1), and one Hf(2) atom to form OLa2Hf2 tetrahedra that share corners with two equivalent O(1)Hf4 tetrahedra, corners with four equivalent O(2)LaYHf2 tetrahedra, corners with eight equivalent O(3)La2Hf2 tetrahedra,  an edgeedge with one O(1)Hf4 tetrahedra, edges with two equivalent O(3)La2Hf2 tetrahedra, and edges with two equivalent O(2)LaYHf2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3YHf4O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.556
_cell_length_b   7.556
_cell_length_c   7.556
_cell_angle_alpha   58.615
_cell_angle_beta   58.615
_cell_angle_gamma   58.615
_symmetry_Int_Tables_number   1
_cell_volume   295.430
_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  0.000  0.500  0.500  1.0
  La  La1  1  0.500  0.500  0.000  1.0
  La  La2  1  0.500  0.000  0.500  1.0
  Y  Y3  1  0.500  0.500  0.500  1.0
  Hf  Hf4  1  0.000  0.000  0.000  1.0
  Hf  Hf5  1  0.500  0.000  0.000  1.0
  Hf  Hf6  1  0.000  0.000  0.500  1.0
  Hf  Hf7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.132  0.132  0.132  1.0
  O  O9  1  0.868  0.868  0.868  1.0
  O  O10  1  0.875  0.373  0.373  1.0
  O  O11  1  0.359  0.892  0.892  1.0
  O  O12  1  0.373  0.373  0.875  1.0
  O  O13  1  0.892  0.892  0.359  1.0
  O  O14  1  0.892  0.359  0.892  1.0
  O  O15  1  0.373  0.875  0.373  1.0
  O  O16  1  0.125  0.627  0.627  1.0
  O  O17  1  0.641  0.108  0.108  1.0
  O  O18  1  0.627  0.627  0.125  1.0
  O  O19  1  0.108  0.108  0.641  1.0
  O  O20  1  0.108  0.641  0.108  1.0
  O  O21  1  0.627  0.125  0.627  1.0
[/CIF]
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The material described by La3YHf4O14 crystallizes in the trigonal R-3m space group. La(1) is bonded in a distorted hexagonal planar geometry to two equivalent O(2) and four equivalent O(3) atoms. Y(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a body-centered cubic geometry to two equivalent O(1) and six equivalent O(3) atoms. In the second Hf site, Hf(2) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Hf(1) and three equivalent Hf(2) atoms to form OHf4 tetrahedra that share corners with four equivalent O(1)Hf4 tetrahedra, corners with six equivalent O(3)La2Hf2 tetrahedra, corners with six equivalent O(2)LaYHf2 tetrahedra, edges with three equivalent O(3)La2Hf2 tetrahedra, and edges with three equivalent O(2)LaYHf2 tetrahedra. In the second O site, O(2) is bonded to one La(1), one Y(1), and two equivalent Hf(2) atoms to form OLaYHf2 tetrahedra that share corners with two equivalent O(1)Hf4 tetrahedra, corners with four equivalent O(3)La2Hf2 tetrahedra, corners with eight equivalent O(2)LaYHf2 tetrahedra,  an edgeedge with one O(1)Hf4 tetrahedra, edges with two equivalent O(3)La2Hf2 tetrahedra, and edges with two equivalent O(2)LaYHf2 tetrahedra. In the third O site, O(3) is bonded to two equivalent La(1), one Hf(1), and one Hf(2) atom to form OLa2Hf2 tetrahedra that share corners with two equivalent O(1)Hf4 tetrahedra, corners with four equivalent O(2)LaYHf2 tetrahedra, corners with eight equivalent O(3)La2Hf2 tetrahedra,  an edgeedge with one O(1)Hf4 tetrahedra, edges with two equivalent O(3)La2Hf2 tetrahedra, and edges with two equivalent O(2)LaYHf2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3YHf4O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.556
_cell_length_b   7.556
_cell_length_c   7.556
_cell_angle_alpha   58.615
_cell_angle_beta   58.615
_cell_angle_gamma   58.615
_symmetry_Int_Tables_number   1
_cell_volume   295.430
_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  0.000  0.500  0.500  1.0
  La  La1  1  0.500  0.500  0.000  1.0
  La  La2  1  0.500  0.000  0.500  1.0
  Y  Y3  1  0.500  0.500  0.500  1.0
  Hf  Hf4  1  0.000  0.000  0.000  1.0
  Hf  Hf5  1  0.500  0.000  0.000  1.0
  Hf  Hf6  1  0.000  0.000  0.500  1.0
  Hf  Hf7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.132  0.132  0.132  1.0
  O  O9  1  0.868  0.868  0.868  1.0
  O  O10  1  0.875  0.373  0.373  1.0
  O  O11  1  0.359  0.892  0.892  1.0
  O  O12  1  0.373  0.373  0.875  1.0
  O  O13  1  0.892  0.892  0.359  1.0
  O  O14  1  0.892  0.359  0.892  1.0
  O  O15  1  0.373  0.875  0.373  1.0
  O  O16  1  0.125  0.627  0.627  1.0
  O  O17  1  0.641  0.108  0.108  1.0
  O  O18  1  0.627  0.627  0.125  1.0
  O  O19  1  0.108  0.108  0.641  1.0
  O  O20  1  0.108  0.641  0.108  1.0
  O  O21  1  0.627  0.125  0.627  1.0
[/CIF]
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