The material described by BaY3Br11 crystallizes in the orthorhombic Pmma space group. Ba(1) is bonded in a 7-coordinate geometry to one Br(3), two equivalent Br(1), and four equivalent Br(2) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one Br(2), one Br(3), one Br(5), one Br(6), and two equivalent Br(4) atoms to form corner-sharing YBr6 octahedra. The corner-sharing octahedral tilt angles range from 2-33°. In the second Y site, Y(2) is bonded to two equivalent Br(6), two equivalent Br(7), and two equivalent Br(8) atoms to form corner-sharing YBr6 octahedra. The corner-sharing octahedral tilt angles range from 0-33°. There are nine inequivalent Br sites. In the first Br site, Br(1) is bonded in a bent 150 degrees geometry to two equivalent Ba(1) atoms. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Y(1) atom. In the third Br site, Br(3) is bonded in a bent 150 degrees geometry to one Ba(1) and two equivalent Y(1) atoms. In the fourth Br site, Br(4) is bonded in a linear geometry to two equivalent Y(1) atoms. In the fifth Br site, Br(5) is bonded in a bent 150 degrees geometry to two equivalent Y(1) atoms. In the sixth Br site, Br(6) is bonded in a bent 150 degrees geometry to one Y(1) and one Y(2) atom. In the seventh Br site, Br(7) is bonded in a bent 150 degrees geometry to two equivalent Y(2) atoms. In the eighth Br site, Br(8) is bonded in a linear geometry to two equivalent Y(2) atoms. In the ninth Br site, Br(8) is bonded in a linear geometry to two equivalent Y(2) atoms. is represented by the CIF card [CIF]
data_BaY3Br11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.660
_cell_length_b   10.890
_cell_length_c   20.441
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1259.960
_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
  Ba  Ba0  1  0.000  0.250  0.010  1.0
  Ba  Ba1  1  0.000  0.750  0.990  1.0
  Y  Y2  1  0.000  0.501  0.237  1.0
  Y  Y3  1  0.000  0.999  0.237  1.0
  Y  Y4  1  0.000  0.500  0.500  1.0
  Y  Y5  1  0.000  0.000  0.500  1.0
  Y  Y6  1  0.000  0.499  0.763  1.0
  Y  Y7  1  0.000  0.001  0.763  1.0
  Br  Br8  1  0.500  0.250  0.063  1.0
  Br  Br9  1  0.000  0.535  0.101  1.0
  Br  Br10  1  0.000  0.965  0.101  1.0
  Br  Br11  1  0.000  0.250  0.203  1.0
  Br  Br12  1  0.500  0.502  0.239  1.0
  Br  Br13  1  0.500  0.998  0.239  1.0
  Br  Br14  1  0.000  0.750  0.273  1.0
  Br  Br15  1  0.000  0.427  0.368  1.0
  Br  Br16  1  0.000  0.073  0.368  1.0
  Br  Br17  1  0.000  0.750  0.463  1.0
  Br  Br18  1  0.500  0.500  0.500  1.0
  Br  Br19  1  0.500  0.000  0.500  1.0
  Br  Br20  1  0.000  0.250  0.537  1.0
  Br  Br21  1  0.000  0.573  0.632  1.0
  Br  Br22  1  0.000  0.927  0.632  1.0
  Br  Br23  1  0.000  0.250  0.727  1.0
  Br  Br24  1  0.500  0.498  0.761  1.0
  Br  Br25  1  0.500  0.002  0.761  1.0
  Br  Br26  1  0.000  0.750  0.797  1.0
  Br  Br27  1  0.000  0.465  0.899  1.0
  Br  Br28  1  0.000  0.035  0.899  1.0
  Br  Br29  1  0.500  0.750  0.937  1.0
[/CIF]
.
The material described by BaY3Br11 crystallizes in the orthorhombic Pmma space group. Ba(1) is bonded in a 7-coordinate geometry to one Br(3), two equivalent Br(1), and four equivalent Br(2) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one Br(2), one Br(3), one Br(5), one Br(6), and two equivalent Br(4) atoms to form corner-sharing YBr6 octahedra. The corner-sharing octahedral tilt angles range from 2-33°. In the second Y site, Y(2) is bonded to two equivalent Br(6), two equivalent Br(7), and two equivalent Br(8) atoms to form corner-sharing YBr6 octahedra. The corner-sharing octahedral tilt angles range from 0-33°. There are nine inequivalent Br sites. In the first Br site, Br(1) is bonded in a bent 150 degrees geometry to two equivalent Ba(1) atoms. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Y(1) atom. In the third Br site, Br(3) is bonded in a bent 150 degrees geometry to one Ba(1) and two equivalent Y(1) atoms. In the fourth Br site, Br(4) is bonded in a linear geometry to two equivalent Y(1) atoms. In the fifth Br site, Br(5) is bonded in a bent 150 degrees geometry to two equivalent Y(1) atoms. In the sixth Br site, Br(6) is bonded in a bent 150 degrees geometry to one Y(1) and one Y(2) atom. In the seventh Br site, Br(7) is bonded in a bent 150 degrees geometry to two equivalent Y(2) atoms. In the eighth Br site, Br(8) is bonded in a linear geometry to two equivalent Y(2) atoms. In the ninth Br site, Br(8) is bonded in a linear geometry to two equivalent Y(2) atoms. is represented by the CIF card [CIF]
data_BaY3Br11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.660
_cell_length_b   10.890
_cell_length_c   20.441
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1259.960
_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
  Ba  Ba0  1  0.000  0.250  0.010  1.0
  Ba  Ba1  1  0.000  0.750  0.990  1.0
  Y  Y2  1  0.000  0.501  0.237  1.0
  Y  Y3  1  0.000  0.999  0.237  1.0
  Y  Y4  1  0.000  0.500  0.500  1.0
  Y  Y5  1  0.000  0.000  0.500  1.0
  Y  Y6  1  0.000  0.499  0.763  1.0
  Y  Y7  1  0.000  0.001  0.763  1.0
  Br  Br8  1  0.500  0.250  0.063  1.0
  Br  Br9  1  0.000  0.535  0.101  1.0
  Br  Br10  1  0.000  0.965  0.101  1.0
  Br  Br11  1  0.000  0.250  0.203  1.0
  Br  Br12  1  0.500  0.502  0.239  1.0
  Br  Br13  1  0.500  0.998  0.239  1.0
  Br  Br14  1  0.000  0.750  0.273  1.0
  Br  Br15  1  0.000  0.427  0.368  1.0
  Br  Br16  1  0.000  0.073  0.368  1.0
  Br  Br17  1  0.000  0.750  0.463  1.0
  Br  Br18  1  0.500  0.500  0.500  1.0
  Br  Br19  1  0.500  0.000  0.500  1.0
  Br  Br20  1  0.000  0.250  0.537  1.0
  Br  Br21  1  0.000  0.573  0.632  1.0
  Br  Br22  1  0.000  0.927  0.632  1.0
  Br  Br23  1  0.000  0.250  0.727  1.0
  Br  Br24  1  0.500  0.498  0.761  1.0
  Br  Br25  1  0.500  0.002  0.761  1.0
  Br  Br26  1  0.000  0.750  0.797  1.0
  Br  Br27  1  0.000  0.465  0.899  1.0
  Br  Br28  1  0.000  0.035  0.899  1.0
  Br  Br29  1  0.500  0.750  0.937  1.0
[/CIF]
.