The material described by LaO7Br3 crystallizes in the triclinic P-1 space group. La(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one La(1) and one Br(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one La(1) and one Br(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one La(1) and one Br(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one La(1) and one Br(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one La(1) and one Br(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one La(1) and one Br(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one La(1) and one Br(3) atom. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a trigonal non-coplanar geometry to one O(3), one O(4), and one O(6) atom. In the second Br site, Br(2) is bonded in a water-like geometry to one O(1) and one O(2) atom. In the third Br site, Br(3) is bonded in a water-like geometry to one O(5) and one O(7) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaBr3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.592
_cell_length_b   7.355
_cell_length_c   8.786
_cell_angle_alpha   83.705
_cell_angle_beta   87.628
_cell_angle_gamma   75.337
_symmetry_Int_Tables_number   1
_cell_volume   409.614
_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
  La  La0  1  0.797  0.796  0.244  1.0
  La  La1  1  0.203  0.204  0.756  1.0
  Br  Br2  1  0.310  0.743  0.524  1.0
  Br  Br3  1  0.690  0.257  0.476  1.0
  Br  Br4  1  0.327  0.745  0.023  1.0
  Br  Br5  1  0.673  0.255  0.977  1.0
  Br  Br6  1  0.826  0.704  0.817  1.0
  Br  Br7  1  0.174  0.296  0.183  1.0
  O  O8  1  0.607  0.103  0.128  1.0
  O  O9  1  0.393  0.897  0.872  1.0
  O  O10  1  0.543  0.681  0.142  1.0
  O  O11  1  0.457  0.319  0.858  1.0
  O  O12  1  0.751  0.030  0.441  1.0
  O  O13  1  0.249  0.970  0.559  1.0
  O  O14  1  0.566  0.697  0.466  1.0
  O  O15  1  0.434  0.303  0.534  1.0
  O  O16  1  0.924  0.798  0.967  1.0
  O  O17  1  0.076  0.202  0.033  1.0
  O  O18  1  0.164  0.746  0.370  1.0
  O  O19  1  0.836  0.254  0.630  1.0
  O  O20  1  0.959  0.458  0.254  1.0
  O  O21  1  0.041  0.542  0.746  1.0
[/CIF]
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The material described by LaO7Br3 crystallizes in the triclinic P-1 space group. La(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one La(1) and one Br(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one La(1) and one Br(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one La(1) and one Br(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one La(1) and one Br(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one La(1) and one Br(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one La(1) and one Br(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one La(1) and one Br(3) atom. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a trigonal non-coplanar geometry to one O(3), one O(4), and one O(6) atom. In the second Br site, Br(2) is bonded in a water-like geometry to one O(1) and one O(2) atom. In the third Br site, Br(3) is bonded in a water-like geometry to one O(5) and one O(7) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaBr3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.592
_cell_length_b   7.355
_cell_length_c   8.786
_cell_angle_alpha   83.705
_cell_angle_beta   87.628
_cell_angle_gamma   75.337
_symmetry_Int_Tables_number   1
_cell_volume   409.614
_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
  La  La0  1  0.797  0.796  0.244  1.0
  La  La1  1  0.203  0.204  0.756  1.0
  Br  Br2  1  0.310  0.743  0.524  1.0
  Br  Br3  1  0.690  0.257  0.476  1.0
  Br  Br4  1  0.327  0.745  0.023  1.0
  Br  Br5  1  0.673  0.255  0.977  1.0
  Br  Br6  1  0.826  0.704  0.817  1.0
  Br  Br7  1  0.174  0.296  0.183  1.0
  O  O8  1  0.607  0.103  0.128  1.0
  O  O9  1  0.393  0.897  0.872  1.0
  O  O10  1  0.543  0.681  0.142  1.0
  O  O11  1  0.457  0.319  0.858  1.0
  O  O12  1  0.751  0.030  0.441  1.0
  O  O13  1  0.249  0.970  0.559  1.0
  O  O14  1  0.566  0.697  0.466  1.0
  O  O15  1  0.434  0.303  0.534  1.0
  O  O16  1  0.924  0.798  0.967  1.0
  O  O17  1  0.076  0.202  0.033  1.0
  O  O18  1  0.164  0.746  0.370  1.0
  O  O19  1  0.836  0.254  0.630  1.0
  O  O20  1  0.959  0.458  0.254  1.0
  O  O21  1  0.041  0.542  0.746  1.0
[/CIF]
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