The material described by Ba2YBr7 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 8-coordinate geometry to one Br(4), two equivalent Br(2), two equivalent Br(3), and three equivalent Br(1) atoms. Y(1) is bonded in a distorted pentagonal bipyramidal geometry to one Br(4), two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded to three equivalent Ba(1) and one Y(1) atom to form a mixture of distorted corner and edge-sharing BrBa3Y tetrahedra. In the second Br site, Br(2) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and one Y(1) atom. In the third Br site, Br(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one Y(1) atom. In the fourth Br site, Br(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one Y(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YBr7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.806
_cell_length_b   9.806
_cell_length_c   11.363
_cell_angle_alpha   55.675
_cell_angle_beta   55.675
_cell_angle_gamma   52.453
_symmetry_Int_Tables_number   1
_cell_volume   673.801
_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  0.709  0.681  0.700  1.0
  Ba  Ba1  1  0.681  0.709  0.200  1.0
  Ba  Ba2  1  0.319  0.291  0.800  1.0
  Ba  Ba3  1  0.291  0.319  0.300  1.0
  Y  Y4  1  0.052  0.948  0.750  1.0
  Y  Y5  1  0.948  0.052  0.250  1.0
  Br  Br6  1  0.937  0.684  0.839  1.0
  Br  Br7  1  0.684  0.937  0.339  1.0
  Br  Br8  1  0.932  0.248  0.943  1.0
  Br  Br9  1  0.898  0.343  0.564  1.0
  Br  Br10  1  0.400  0.600  0.750  1.0
  Br  Br11  1  0.248  0.932  0.443  1.0
  Br  Br12  1  0.657  0.102  0.936  1.0
  Br  Br13  1  0.343  0.898  0.064  1.0
  Br  Br14  1  0.752  0.068  0.557  1.0
  Br  Br15  1  0.600  0.400  0.250  1.0
  Br  Br16  1  0.102  0.657  0.436  1.0
  Br  Br17  1  0.068  0.752  0.057  1.0
  Br  Br18  1  0.316  0.063  0.661  1.0
  Br  Br19  1  0.063  0.316  0.161  1.0
[/CIF]
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The material described by Ba2YBr7 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 8-coordinate geometry to one Br(4), two equivalent Br(2), two equivalent Br(3), and three equivalent Br(1) atoms. Y(1) is bonded in a distorted pentagonal bipyramidal geometry to one Br(4), two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded to three equivalent Ba(1) and one Y(1) atom to form a mixture of distorted corner and edge-sharing BrBa3Y tetrahedra. In the second Br site, Br(2) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and one Y(1) atom. In the third Br site, Br(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one Y(1) atom. In the fourth Br site, Br(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one Y(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YBr7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.806
_cell_length_b   9.806
_cell_length_c   11.363
_cell_angle_alpha   55.675
_cell_angle_beta   55.675
_cell_angle_gamma   52.453
_symmetry_Int_Tables_number   1
_cell_volume   673.801
_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  0.709  0.681  0.700  1.0
  Ba  Ba1  1  0.681  0.709  0.200  1.0
  Ba  Ba2  1  0.319  0.291  0.800  1.0
  Ba  Ba3  1  0.291  0.319  0.300  1.0
  Y  Y4  1  0.052  0.948  0.750  1.0
  Y  Y5  1  0.948  0.052  0.250  1.0
  Br  Br6  1  0.937  0.684  0.839  1.0
  Br  Br7  1  0.684  0.937  0.339  1.0
  Br  Br8  1  0.932  0.248  0.943  1.0
  Br  Br9  1  0.898  0.343  0.564  1.0
  Br  Br10  1  0.400  0.600  0.750  1.0
  Br  Br11  1  0.248  0.932  0.443  1.0
  Br  Br12  1  0.657  0.102  0.936  1.0
  Br  Br13  1  0.343  0.898  0.064  1.0
  Br  Br14  1  0.752  0.068  0.557  1.0
  Br  Br15  1  0.600  0.400  0.250  1.0
  Br  Br16  1  0.102  0.657  0.436  1.0
  Br  Br17  1  0.068  0.752  0.057  1.0
  Br  Br18  1  0.316  0.063  0.661  1.0
  Br  Br19  1  0.063  0.316  0.161  1.0
[/CIF]
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