The material described by ScO7Br2 crystallizes in the orthorhombic Pnnm space group. Sc(1) is bonded to one O(2), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted edge-sharing ScO7 trigonal bipyramids. There are five inequivalent O sites. In the first O site, O(5) is bonded in a bent 120 degrees geometry to two equivalent O(3) atoms. In the second O site, O(1) is bonded in a water-like geometry to two equivalent Sc(1) atoms. In the third O site, O(2) is bonded in a bent 120 degrees geometry to one Sc(1) and one Br(2) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to one Sc(1), one O(5), and one Br(2) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one Sc(1) and one Br(1) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a water-like geometry to two equivalent O(4) atoms. In the second Br site, Br(2) is bonded in a single-bond geometry to one O(2) and two equivalent O(3) atoms. is represented by the CIF card [CIF]
data_ScBr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.482
_cell_length_b   9.077
_cell_length_c   11.893
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   699.717
_cell_formula_units_Z   4
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
  Sc  Sc0  1  0.000  0.403  0.599  1.0
  Sc  Sc1  1  0.000  0.597  0.401  1.0
  Sc  Sc2  1  0.500  0.903  0.901  1.0
  Sc  Sc3  1  0.500  0.097  0.099  1.0
  Br  Br4  1  0.500  0.366  0.762  1.0
  Br  Br5  1  0.500  0.634  0.238  1.0
  Br  Br6  1  0.000  0.866  0.738  1.0
  Br  Br7  1  0.000  0.134  0.262  1.0
  Br  Br8  1  0.500  0.742  0.631  1.0
  Br  Br9  1  0.500  0.258  0.369  1.0
  Br  Br10  1  0.000  0.242  0.869  1.0
  Br  Br11  1  0.000  0.758  0.131  1.0
  O  O12  1  0.000  0.384  0.437  1.0
  O  O13  1  0.000  0.616  0.563  1.0
  O  O14  1  0.500  0.884  0.063  1.0
  O  O15  1  0.500  0.116  0.937  1.0
  O  O16  1  0.000  0.208  0.723  1.0
  O  O17  1  0.000  0.792  0.277  1.0
  O  O18  1  0.500  0.708  0.777  1.0
  O  O19  1  0.500  0.292  0.223  1.0
  O  O20  1  0.672  0.183  0.556  1.0
  O  O21  1  0.672  0.817  0.444  1.0
  O  O22  1  0.828  0.683  0.944  1.0
  O  O23  1  0.828  0.317  0.056  1.0
  O  O24  1  0.328  0.817  0.444  1.0
  O  O25  1  0.328  0.183  0.556  1.0
  O  O26  1  0.172  0.317  0.056  1.0
  O  O27  1  0.172  0.683  0.944  1.0
  O  O28  1  0.708  0.431  0.689  1.0
  O  O29  1  0.708  0.569  0.311  1.0
  O  O30  1  0.792  0.931  0.811  1.0
  O  O31  1  0.792  0.069  0.189  1.0
  O  O32  1  0.292  0.569  0.311  1.0
  O  O33  1  0.292  0.431  0.689  1.0
  O  O34  1  0.208  0.069  0.189  1.0
  O  O35  1  0.208  0.931  0.811  1.0
  O  O36  1  0.500  0.145  0.611  1.0
  O  O37  1  0.500  0.855  0.389  1.0
  O  O38  1  0.000  0.645  0.889  1.0
  O  O39  1  0.000  0.355  0.111  1.0
[/CIF]
.
The material described by ScO7Br2 crystallizes in the orthorhombic Pnnm space group. Sc(1) is bonded to one O(2), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted edge-sharing ScO7 trigonal bipyramids. There are five inequivalent O sites. In the first O site, O(5) is bonded in a bent 120 degrees geometry to two equivalent O(3) atoms. In the second O site, O(1) is bonded in a water-like geometry to two equivalent Sc(1) atoms. In the third O site, O(2) is bonded in a bent 120 degrees geometry to one Sc(1) and one Br(2) atom. In the fourth O site, O(3) is bonded in a distorted single-bond geometry to one Sc(1), one O(5), and one Br(2) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one Sc(1) and one Br(1) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a water-like geometry to two equivalent O(4) atoms. In the second Br site, Br(2) is bonded in a single-bond geometry to one O(2) and two equivalent O(3) atoms. is represented by the CIF card [CIF]
data_ScBr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.482
_cell_length_b   9.077
_cell_length_c   11.893
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   699.717
_cell_formula_units_Z   4
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
  Sc  Sc0  1  0.000  0.403  0.599  1.0
  Sc  Sc1  1  0.000  0.597  0.401  1.0
  Sc  Sc2  1  0.500  0.903  0.901  1.0
  Sc  Sc3  1  0.500  0.097  0.099  1.0
  Br  Br4  1  0.500  0.366  0.762  1.0
  Br  Br5  1  0.500  0.634  0.238  1.0
  Br  Br6  1  0.000  0.866  0.738  1.0
  Br  Br7  1  0.000  0.134  0.262  1.0
  Br  Br8  1  0.500  0.742  0.631  1.0
  Br  Br9  1  0.500  0.258  0.369  1.0
  Br  Br10  1  0.000  0.242  0.869  1.0
  Br  Br11  1  0.000  0.758  0.131  1.0
  O  O12  1  0.000  0.384  0.437  1.0
  O  O13  1  0.000  0.616  0.563  1.0
  O  O14  1  0.500  0.884  0.063  1.0
  O  O15  1  0.500  0.116  0.937  1.0
  O  O16  1  0.000  0.208  0.723  1.0
  O  O17  1  0.000  0.792  0.277  1.0
  O  O18  1  0.500  0.708  0.777  1.0
  O  O19  1  0.500  0.292  0.223  1.0
  O  O20  1  0.672  0.183  0.556  1.0
  O  O21  1  0.672  0.817  0.444  1.0
  O  O22  1  0.828  0.683  0.944  1.0
  O  O23  1  0.828  0.317  0.056  1.0
  O  O24  1  0.328  0.817  0.444  1.0
  O  O25  1  0.328  0.183  0.556  1.0
  O  O26  1  0.172  0.317  0.056  1.0
  O  O27  1  0.172  0.683  0.944  1.0
  O  O28  1  0.708  0.431  0.689  1.0
  O  O29  1  0.708  0.569  0.311  1.0
  O  O30  1  0.792  0.931  0.811  1.0
  O  O31  1  0.792  0.069  0.189  1.0
  O  O32  1  0.292  0.569  0.311  1.0
  O  O33  1  0.292  0.431  0.689  1.0
  O  O34  1  0.208  0.069  0.189  1.0
  O  O35  1  0.208  0.931  0.811  1.0
  O  O36  1  0.500  0.145  0.611  1.0
  O  O37  1  0.500  0.855  0.389  1.0
  O  O38  1  0.000  0.645  0.889  1.0
  O  O39  1  0.000  0.355  0.111  1.0
[/CIF]
.