The crystal structure described by BaYBr5 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 8-coordinate geometry to one Br(2), one Br(3), two equivalent Br(1), two equivalent Br(4), and two equivalent Br(5) atoms. Y(1) is bonded to one Br(1), one Br(2), one Br(4), one Br(5), and two equivalent Br(3) atoms to form distorted edge-sharing YBr6 octahedra. There are five inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and one Y(1) atom. In the second Br site, Br(2) is bonded in a bent 150 degrees geometry to one Ba(1) and one Y(1) atom. In the third Br site, Br(3) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1) and two equivalent Y(1) atoms. In the fourth Br site, Br(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Y(1) atom. In the fifth Br site, Br(5) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and one Y(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.187
_cell_length_b   9.485
_cell_length_c   11.338
_cell_angle_alpha   55.691
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1082.556
_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
  Ba  Ba0  1  0.154  0.484  0.816  1.0
  Ba  Ba1  1  0.654  0.516  0.684  1.0
  Ba  Ba2  1  0.346  0.484  0.316  1.0
  Ba  Ba3  1  0.846  0.516  0.184  1.0
  Y  Y4  1  0.502  0.897  0.734  1.0
  Y  Y5  1  0.998  0.897  0.234  1.0
  Y  Y6  1  0.002  0.103  0.766  1.0
  Y  Y7  1  0.498  0.103  0.266  1.0
  Br  Br8  1  0.029  0.764  0.851  1.0
  Br  Br9  1  0.110  0.812  0.472  1.0
  Br  Br10  1  0.647  0.940  0.506  1.0
  Br  Br11  1  0.684  0.690  0.879  1.0
  Br  Br12  1  0.412  0.614  0.741  1.0
  Br  Br13  1  0.471  0.764  0.351  1.0
  Br  Br14  1  0.912  0.386  0.759  1.0
  Br  Br15  1  0.390  0.812  0.972  1.0
  Br  Br16  1  0.853  0.940  0.006  1.0
  Br  Br17  1  0.184  0.310  0.621  1.0
  Br  Br18  1  0.816  0.690  0.379  1.0
  Br  Br19  1  0.147  0.060  0.994  1.0
  Br  Br20  1  0.610  0.188  0.028  1.0
  Br  Br21  1  0.088  0.614  0.241  1.0
  Br  Br22  1  0.529  0.236  0.649  1.0
  Br  Br23  1  0.588  0.386  0.259  1.0
  Br  Br24  1  0.316  0.310  0.121  1.0
  Br  Br25  1  0.353  0.060  0.494  1.0
  Br  Br26  1  0.890  0.188  0.528  1.0
  Br  Br27  1  0.971  0.236  0.149  1.0
[/CIF]
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The crystal structure described by BaYBr5 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 8-coordinate geometry to one Br(2), one Br(3), two equivalent Br(1), two equivalent Br(4), and two equivalent Br(5) atoms. Y(1) is bonded to one Br(1), one Br(2), one Br(4), one Br(5), and two equivalent Br(3) atoms to form distorted edge-sharing YBr6 octahedra. There are five inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and one Y(1) atom. In the second Br site, Br(2) is bonded in a bent 150 degrees geometry to one Ba(1) and one Y(1) atom. In the third Br site, Br(3) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1) and two equivalent Y(1) atoms. In the fourth Br site, Br(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Y(1) atom. In the fifth Br site, Br(5) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and one Y(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.187
_cell_length_b   9.485
_cell_length_c   11.338
_cell_angle_alpha   55.691
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1082.556
_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
  Ba  Ba0  1  0.154  0.484  0.816  1.0
  Ba  Ba1  1  0.654  0.516  0.684  1.0
  Ba  Ba2  1  0.346  0.484  0.316  1.0
  Ba  Ba3  1  0.846  0.516  0.184  1.0
  Y  Y4  1  0.502  0.897  0.734  1.0
  Y  Y5  1  0.998  0.897  0.234  1.0
  Y  Y6  1  0.002  0.103  0.766  1.0
  Y  Y7  1  0.498  0.103  0.266  1.0
  Br  Br8  1  0.029  0.764  0.851  1.0
  Br  Br9  1  0.110  0.812  0.472  1.0
  Br  Br10  1  0.647  0.940  0.506  1.0
  Br  Br11  1  0.684  0.690  0.879  1.0
  Br  Br12  1  0.412  0.614  0.741  1.0
  Br  Br13  1  0.471  0.764  0.351  1.0
  Br  Br14  1  0.912  0.386  0.759  1.0
  Br  Br15  1  0.390  0.812  0.972  1.0
  Br  Br16  1  0.853  0.940  0.006  1.0
  Br  Br17  1  0.184  0.310  0.621  1.0
  Br  Br18  1  0.816  0.690  0.379  1.0
  Br  Br19  1  0.147  0.060  0.994  1.0
  Br  Br20  1  0.610  0.188  0.028  1.0
  Br  Br21  1  0.088  0.614  0.241  1.0
  Br  Br22  1  0.529  0.236  0.649  1.0
  Br  Br23  1  0.588  0.386  0.259  1.0
  Br  Br24  1  0.316  0.310  0.121  1.0
  Br  Br25  1  0.353  0.060  0.494  1.0
  Br  Br26  1  0.890  0.188  0.528  1.0
  Br  Br27  1  0.971  0.236  0.149  1.0
[/CIF]
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