The material described by La4O4BrCl3 is Matlockite-derived structured and crystallizes in the tetragonal P4mm space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 4-coordinate geometry to four equivalent O(1), one Br(1), and four equivalent Cl(2) atoms. In the second La site, La(2) is bonded in a 4-coordinate geometry to four equivalent O(2), one Cl(1), and four equivalent Cl(3) atoms. In the third La site, La(3) is bonded in a 4-coordinate geometry to four equivalent O(2), four equivalent Br(1), and one Cl(2) atom. In the fourth La site, La(4) is bonded in a 4-coordinate geometry to four equivalent O(1), one Cl(3), and four equivalent Cl(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1) and two equivalent La(4) atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the second O site, O(2) is bonded to two equivalent La(2) and two equivalent La(3) atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. Br(1) is bonded in a 5-coordinate geometry to one La(1) and four equivalent La(3) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to one La(2) and four equivalent La(4) atoms. In the second Cl site, Cl(2) is bonded in a 5-coordinate geometry to one La(3) and four equivalent La(1) atoms. In the third Cl site, Cl(3) is bonded in a 5-coordinate geometry to one La(4) and four equivalent La(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4BrCl3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.133
_cell_length_b   4.133
_cell_length_c   14.336
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   244.898
_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  0.000  0.083  1.0
  La  La1  1  0.000  0.000  0.587  1.0
  La  La2  1  0.500  0.500  0.419  1.0
  La  La3  1  0.500  0.500  0.914  1.0
  Br  Br4  1  0.000  0.000  0.314  1.0
  Cl  Cl5  1  0.000  0.000  0.817  1.0
  Cl  Cl6  1  0.500  0.500  0.181  1.0
  Cl  Cl7  1  0.500  0.500  0.684  1.0
  O  O8  1  0.500  0.000  0.999  1.0
  O  O9  1  0.500  0.000  0.503  1.0
  O  O10  1  0.000  0.500  0.999  1.0
  O  O11  1  0.000  0.500  0.503  1.0
[/CIF]
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The material described by La4O4BrCl3 is Matlockite-derived structured and crystallizes in the tetragonal P4mm space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 4-coordinate geometry to four equivalent O(1), one Br(1), and four equivalent Cl(2) atoms. In the second La site, La(2) is bonded in a 4-coordinate geometry to four equivalent O(2), one Cl(1), and four equivalent Cl(3) atoms. In the third La site, La(3) is bonded in a 4-coordinate geometry to four equivalent O(2), four equivalent Br(1), and one Cl(2) atom. In the fourth La site, La(4) is bonded in a 4-coordinate geometry to four equivalent O(1), one Cl(3), and four equivalent Cl(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1) and two equivalent La(4) atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the second O site, O(2) is bonded to two equivalent La(2) and two equivalent La(3) atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. Br(1) is bonded in a 5-coordinate geometry to one La(1) and four equivalent La(3) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to one La(2) and four equivalent La(4) atoms. In the second Cl site, Cl(2) is bonded in a 5-coordinate geometry to one La(3) and four equivalent La(1) atoms. In the third Cl site, Cl(3) is bonded in a 5-coordinate geometry to one La(4) and four equivalent La(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4BrCl3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.133
_cell_length_b   4.133
_cell_length_c   14.336
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   244.898
_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  0.000  0.083  1.0
  La  La1  1  0.000  0.000  0.587  1.0
  La  La2  1  0.500  0.500  0.419  1.0
  La  La3  1  0.500  0.500  0.914  1.0
  Br  Br4  1  0.000  0.000  0.314  1.0
  Cl  Cl5  1  0.000  0.000  0.817  1.0
  Cl  Cl6  1  0.500  0.500  0.181  1.0
  Cl  Cl7  1  0.500  0.500  0.684  1.0
  O  O8  1  0.500  0.000  0.999  1.0
  O  O9  1  0.500  0.000  0.503  1.0
  O  O10  1  0.000  0.500  0.999  1.0
  O  O11  1  0.000  0.500  0.503  1.0
[/CIF]
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