The material described by La3YFe4(AsO)4 crystallizes in the orthorhombic Pmm2 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 4-coordinate geometry to four equivalent As(3), two equivalent O(1), and two equivalent O(3) atoms. In the second La site, La(2) is bonded in a 4-coordinate geometry to two equivalent As(1), two equivalent As(2), one O(2), one O(3), and two equivalent O(1) atoms. Y(1) is bonded in a 4-coordinate geometry to four equivalent As(3), two equivalent O(1), and two equivalent O(2) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one As(1), one As(2), and two equivalent As(3) atoms to form a mixture of distorted corner and edge-sharing FeAs4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent As(1) and two equivalent As(3) atoms to form a mixture of distorted corner and edge-sharing FeAs4 tetrahedra. In the third Fe site, Fe(3) is bonded to two equivalent As(2) and two equivalent As(3) atoms to form a mixture of distorted corner and edge-sharing FeAs4 tetrahedra. There are three inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to four equivalent La(2), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to four equivalent La(2), two equivalent Fe(1), and two equivalent Fe(3) atoms. In the third As site, As(3) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent Y(1), one Fe(2), one Fe(3), and two equivalent Fe(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one La(1), two equivalent La(2), and one Y(1) atom to form OLa3Y tetrahedra that share corners with four equivalent O(1)La3Y tetrahedra, edges with two equivalent O(2)La2Y2 tetrahedra, and edges with two equivalent O(3)La4 tetrahedra. In the second O site, O(2) is bonded to two equivalent La(2) and two equivalent Y(1) atoms to form OLa2Y2 tetrahedra that share corners with two equivalent O(2)La2Y2 tetrahedra, corners with two equivalent O(3)La4 tetrahedra, and edges with four equivalent O(1)La3Y tetrahedra. In the third O site, O(3) is bonded to two equivalent La(1) and two equivalent La(2) atoms to form OLa4 tetrahedra that share corners with two equivalent O(2)La2Y2 tetrahedra, corners with two equivalent O(3)La4 tetrahedra, and edges with four equivalent O(1)La3Y tetrahedra. is represented by the CIF card [CIF]
data_La3YFe4(AsO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.091
_cell_length_b   8.190
_cell_length_c   9.279
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   310.891
_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  0.132  1.0
  La  La1  1  0.500  0.752  0.872  1.0
  La  La2  1  0.500  0.248  0.872  1.0
  Y  Y3  1  0.000  0.000  0.117  1.0
  Fe  Fe4  1  0.000  0.751  0.499  1.0
  Fe  Fe5  1  0.000  0.249  0.499  1.0
  Fe  Fe6  1  0.500  0.000  0.499  1.0
  Fe  Fe7  1  0.500  0.500  0.498  1.0
  As  As8  1  0.000  0.000  0.676  1.0
  As  As9  1  0.000  0.500  0.675  1.0
  As  As10  1  0.500  0.752  0.323  1.0
  As  As11  1  0.500  0.248  0.323  1.0
  O  O12  1  0.000  0.756  0.004  1.0
  O  O13  1  0.000  0.244  0.004  1.0
  O  O14  1  0.500  0.000  0.008  1.0
  O  O15  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by La3YFe4(AsO)4 crystallizes in the orthorhombic Pmm2 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 4-coordinate geometry to four equivalent As(3), two equivalent O(1), and two equivalent O(3) atoms. In the second La site, La(2) is bonded in a 4-coordinate geometry to two equivalent As(1), two equivalent As(2), one O(2), one O(3), and two equivalent O(1) atoms. Y(1) is bonded in a 4-coordinate geometry to four equivalent As(3), two equivalent O(1), and two equivalent O(2) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one As(1), one As(2), and two equivalent As(3) atoms to form a mixture of distorted corner and edge-sharing FeAs4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent As(1) and two equivalent As(3) atoms to form a mixture of distorted corner and edge-sharing FeAs4 tetrahedra. In the third Fe site, Fe(3) is bonded to two equivalent As(2) and two equivalent As(3) atoms to form a mixture of distorted corner and edge-sharing FeAs4 tetrahedra. There are three inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to four equivalent La(2), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the second As site, As(2) is bonded in a 8-coordinate geometry to four equivalent La(2), two equivalent Fe(1), and two equivalent Fe(3) atoms. In the third As site, As(3) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent Y(1), one Fe(2), one Fe(3), and two equivalent Fe(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one La(1), two equivalent La(2), and one Y(1) atom to form OLa3Y tetrahedra that share corners with four equivalent O(1)La3Y tetrahedra, edges with two equivalent O(2)La2Y2 tetrahedra, and edges with two equivalent O(3)La4 tetrahedra. In the second O site, O(2) is bonded to two equivalent La(2) and two equivalent Y(1) atoms to form OLa2Y2 tetrahedra that share corners with two equivalent O(2)La2Y2 tetrahedra, corners with two equivalent O(3)La4 tetrahedra, and edges with four equivalent O(1)La3Y tetrahedra. In the third O site, O(3) is bonded to two equivalent La(1) and two equivalent La(2) atoms to form OLa4 tetrahedra that share corners with two equivalent O(2)La2Y2 tetrahedra, corners with two equivalent O(3)La4 tetrahedra, and edges with four equivalent O(1)La3Y tetrahedra. is represented by the CIF card [CIF]
data_La3YFe4(AsO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.091
_cell_length_b   8.190
_cell_length_c   9.279
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   310.891
_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  0.132  1.0
  La  La1  1  0.500  0.752  0.872  1.0
  La  La2  1  0.500  0.248  0.872  1.0
  Y  Y3  1  0.000  0.000  0.117  1.0
  Fe  Fe4  1  0.000  0.751  0.499  1.0
  Fe  Fe5  1  0.000  0.249  0.499  1.0
  Fe  Fe6  1  0.500  0.000  0.499  1.0
  Fe  Fe7  1  0.500  0.500  0.498  1.0
  As  As8  1  0.000  0.000  0.676  1.0
  As  As9  1  0.000  0.500  0.675  1.0
  As  As10  1  0.500  0.752  0.323  1.0
  As  As11  1  0.500  0.248  0.323  1.0
  O  O12  1  0.000  0.756  0.004  1.0
  O  O13  1  0.000  0.244  0.004  1.0
  O  O14  1  0.500  0.000  0.008  1.0
  O  O15  1  0.500  0.500  0.000  1.0
[/CIF]
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