The material structure described by La4O4Br3Cl is Matlockite-derived structured and crystallizes in the orthorhombic Amm2 space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(3), one Br(1), and four equivalent Br(2) atoms. In the second La site, La(2) is bonded in a 4-coordinate geometry to two equivalent O(2), two equivalent O(3), four equivalent Br(2), and one Cl(1) atom. In the third La site, La(3) is bonded in a 4-coordinate geometry to one O(1), one O(2), two equivalent O(3), one Br(2), two equivalent Br(1), and two equivalent Cl(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1) and two equivalent La(3) 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. In the third O site, O(3) is bonded to one La(1), one La(2), and two equivalent La(3) atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to one La(1) and four equivalent La(3) atoms. In the second Br site, Br(2) is bonded in a 5-coordinate geometry to one La(3), two equivalent La(1), and two equivalent La(2) atoms. Cl(1) is bonded in a 5-coordinate geometry to one La(2) and four equivalent La(3) atoms. is represented by the CIF file [CIF]
data_La4Br3ClO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.530
_cell_length_b   8.530
_cell_length_c   4.158
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.628
_symmetry_Int_Tables_number   1
_cell_volume   257.621
_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  0.830  0.170  0.000  1.0
  La  La1  1  0.330  0.670  0.000  1.0
  La  La2  1  0.916  0.580  0.500  1.0
  La  La3  1  0.420  0.084  0.500  1.0
  Br  Br4  1  0.068  0.932  0.000  1.0
  Br  Br5  1  0.186  0.319  0.500  1.0
  Br  Br6  1  0.681  0.814  0.500  1.0
  Cl  Cl7  1  0.572  0.428  0.000  1.0
  O  O8  1  0.749  0.251  0.500  1.0
  O  O9  1  0.249  0.751  0.500  1.0
  O  O10  1  0.500  0.002  0.000  1.0
  O  O11  1  0.998  0.500  0.000  1.0
[/CIF]
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The material structure described by La4O4Br3Cl is Matlockite-derived structured and crystallizes in the orthorhombic Amm2 space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(3), one Br(1), and four equivalent Br(2) atoms. In the second La site, La(2) is bonded in a 4-coordinate geometry to two equivalent O(2), two equivalent O(3), four equivalent Br(2), and one Cl(1) atom. In the third La site, La(3) is bonded in a 4-coordinate geometry to one O(1), one O(2), two equivalent O(3), one Br(2), two equivalent Br(1), and two equivalent Cl(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1) and two equivalent La(3) 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. In the third O site, O(3) is bonded to one La(1), one La(2), and two equivalent La(3) atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to one La(1) and four equivalent La(3) atoms. In the second Br site, Br(2) is bonded in a 5-coordinate geometry to one La(3), two equivalent La(1), and two equivalent La(2) atoms. Cl(1) is bonded in a 5-coordinate geometry to one La(2) and four equivalent La(3) atoms. is represented by the CIF file [CIF]
data_La4Br3ClO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.530
_cell_length_b   8.530
_cell_length_c   4.158
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.628
_symmetry_Int_Tables_number   1
_cell_volume   257.621
_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  0.830  0.170  0.000  1.0
  La  La1  1  0.330  0.670  0.000  1.0
  La  La2  1  0.916  0.580  0.500  1.0
  La  La3  1  0.420  0.084  0.500  1.0
  Br  Br4  1  0.068  0.932  0.000  1.0
  Br  Br5  1  0.186  0.319  0.500  1.0
  Br  Br6  1  0.681  0.814  0.500  1.0
  Cl  Cl7  1  0.572  0.428  0.000  1.0
  O  O8  1  0.749  0.251  0.500  1.0
  O  O9  1  0.249  0.751  0.500  1.0
  O  O10  1  0.500  0.002  0.000  1.0
  O  O11  1  0.998  0.500  0.000  1.0
[/CIF]
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