The crystal structure described by Na2LaHf(PO4)3 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), one O(6), one O(8), and one O(9) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. La(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form LaO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. Hf(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form HfO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent La(1)O6 octahedra and corners with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-35°. In the second P site, P(2) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent La(1)O6 octahedra and corners with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-40°. In the third P site, P(3) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent La(1)O6 octahedra and corners with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-41°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Na(1), one La(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one La(1) and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one La(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Na(1), one Hf(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Hf(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Hf(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one La(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one La(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one La(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Hf(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one Hf(1), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Hf(1), and one P(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2LaHf(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.294
_cell_length_b   9.344
_cell_length_c   9.489
_cell_angle_alpha   60.650
_cell_angle_beta   60.678
_cell_angle_gamma   60.178
_symmetry_Int_Tables_number   1
_cell_volume   589.268
_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
  Hf  Hf0  1  0.637  0.656  0.054  1.0
  Hf  Hf1  1  0.153  0.156  0.554  1.0
  La  La2  1  0.371  0.340  0.944  1.0
  La  La3  1  0.845  0.840  0.444  1.0
  Na  Na4  1  0.900  0.237  0.256  1.0
  Na  Na5  1  0.107  0.737  0.756  1.0
  Na  Na6  1  0.504  0.502  0.490  1.0
  Na  Na7  1  0.003  0.002  0.990  1.0
  O  O8  1  0.283  0.105  0.102  1.0
  O  O9  1  0.528  0.296  0.091  1.0
  O  O10  1  0.094  0.520  0.071  1.0
  O  O11  1  0.586  0.796  0.591  1.0
  O  O12  1  0.011  0.605  0.602  1.0
  O  O13  1  0.814  0.020  0.571  1.0
  O  O14  1  0.735  0.868  0.895  1.0
  O  O15  1  0.487  0.728  0.910  1.0
  O  O16  1  0.868  0.483  0.921  1.0
  O  O17  1  0.375  0.228  0.410  1.0
  O  O18  1  0.003  0.368  0.395  1.0
  O  O19  1  0.229  0.983  0.421  1.0
  O  O20  1  0.625  0.207  0.755  1.0
  O  O21  1  0.384  0.626  0.773  1.0
  O  O22  1  0.203  0.417  0.775  1.0
  O  O23  1  0.717  0.126  0.273  1.0
  O  O24  1  0.912  0.707  0.255  1.0
  O  O25  1  0.105  0.917  0.275  1.0
  O  O26  1  0.434  0.783  0.232  1.0
  O  O27  1  0.547  0.442  0.241  1.0
  O  O28  1  0.779  0.539  0.236  1.0
  O  O29  1  0.270  0.942  0.741  1.0
  O  O30  1  0.051  0.283  0.732  1.0
  O  O31  1  0.946  0.039  0.736  1.0
  P  P32  1  0.263  0.945  0.260  1.0
  P  P33  1  0.540  0.271  0.255  1.0
  P  P34  1  0.949  0.536  0.240  1.0
  P  P35  1  0.434  0.771  0.755  1.0
  P  P36  1  0.033  0.445  0.760  1.0
  P  P37  1  0.775  0.036  0.740  1.0
[/CIF]
.
The crystal structure described by Na2LaHf(PO4)3 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), one O(6), one O(8), and one O(9) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. La(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form LaO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. Hf(1) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form HfO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent La(1)O6 octahedra and corners with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-35°. In the second P site, P(2) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent La(1)O6 octahedra and corners with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-40°. In the third P site, P(3) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent La(1)O6 octahedra and corners with two equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-41°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Na(1), one La(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one La(1) and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one La(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Na(1), one Hf(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Hf(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Hf(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one La(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one La(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one La(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Hf(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one Hf(1), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Hf(1), and one P(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2LaHf(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.294
_cell_length_b   9.344
_cell_length_c   9.489
_cell_angle_alpha   60.650
_cell_angle_beta   60.678
_cell_angle_gamma   60.178
_symmetry_Int_Tables_number   1
_cell_volume   589.268
_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
  Hf  Hf0  1  0.637  0.656  0.054  1.0
  Hf  Hf1  1  0.153  0.156  0.554  1.0
  La  La2  1  0.371  0.340  0.944  1.0
  La  La3  1  0.845  0.840  0.444  1.0
  Na  Na4  1  0.900  0.237  0.256  1.0
  Na  Na5  1  0.107  0.737  0.756  1.0
  Na  Na6  1  0.504  0.502  0.490  1.0
  Na  Na7  1  0.003  0.002  0.990  1.0
  O  O8  1  0.283  0.105  0.102  1.0
  O  O9  1  0.528  0.296  0.091  1.0
  O  O10  1  0.094  0.520  0.071  1.0
  O  O11  1  0.586  0.796  0.591  1.0
  O  O12  1  0.011  0.605  0.602  1.0
  O  O13  1  0.814  0.020  0.571  1.0
  O  O14  1  0.735  0.868  0.895  1.0
  O  O15  1  0.487  0.728  0.910  1.0
  O  O16  1  0.868  0.483  0.921  1.0
  O  O17  1  0.375  0.228  0.410  1.0
  O  O18  1  0.003  0.368  0.395  1.0
  O  O19  1  0.229  0.983  0.421  1.0
  O  O20  1  0.625  0.207  0.755  1.0
  O  O21  1  0.384  0.626  0.773  1.0
  O  O22  1  0.203  0.417  0.775  1.0
  O  O23  1  0.717  0.126  0.273  1.0
  O  O24  1  0.912  0.707  0.255  1.0
  O  O25  1  0.105  0.917  0.275  1.0
  O  O26  1  0.434  0.783  0.232  1.0
  O  O27  1  0.547  0.442  0.241  1.0
  O  O28  1  0.779  0.539  0.236  1.0
  O  O29  1  0.270  0.942  0.741  1.0
  O  O30  1  0.051  0.283  0.732  1.0
  O  O31  1  0.946  0.039  0.736  1.0
  P  P32  1  0.263  0.945  0.260  1.0
  P  P33  1  0.540  0.271  0.255  1.0
  P  P34  1  0.949  0.536  0.240  1.0
  P  P35  1  0.434  0.771  0.755  1.0
  P  P36  1  0.033  0.445  0.760  1.0
  P  P37  1  0.775  0.036  0.740  1.0
[/CIF]
.