The material described by Ba2YBr7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Br(1), one Br(2), one Br(3), one Br(4), one Br(7), two equivalent Br(5), and two equivalent Br(6) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Br(1), one Br(4), one Br(5), one Br(6), one Br(7), two equivalent Br(2), and two equivalent Br(3) atoms. Y(1) is bonded in a distorted pentagonal bipyramidal geometry to one Br(1), one Br(2), one Br(3), one Br(4), one Br(5), one Br(6), and one Br(7) atom. There are seven inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the second Br site, Br(2) is bonded to one Ba(1), two equivalent Ba(2), and one Y(1) atom to form a mixture of corner and edge-sharing BrBa3Y tetrahedra. In the third Br site, Br(3) is bonded to one Ba(1), two equivalent Ba(2), and one Y(1) atom to form a mixture of corner and edge-sharing BrBa3Y tetrahedra. In the fourth Br site, Br(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the fifth Br site, Br(5) is bonded to one Ba(2), two equivalent Ba(1), and one Y(1) atom to form a mixture of corner and edge-sharing BrBa3Y tetrahedra. In the sixth Br site, Br(6) is bonded to one Ba(2), two equivalent Ba(1), and one Y(1) atom to form a mixture of corner and edge-sharing BrBa3Y tetrahedra. In the seventh Br site, Br(7) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), 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   16.604
_cell_length_b   7.322
_cell_length_c   11.264
_cell_angle_alpha   89.319
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1369.334
_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  0.220  0.733  0.048  1.0
  Ba  Ba1  1  0.560  0.732  0.176  1.0
  Ba  Ba2  1  0.060  0.268  0.324  1.0
  Ba  Ba3  1  0.720  0.267  0.452  1.0
  Ba  Ba4  1  0.280  0.733  0.548  1.0
  Ba  Ba5  1  0.940  0.732  0.676  1.0
  Ba  Ba6  1  0.440  0.268  0.824  1.0
  Ba  Ba7  1  0.780  0.267  0.952  1.0
  Y  Y8  1  0.873  0.784  0.218  1.0
  Y  Y9  1  0.373  0.216  0.282  1.0
  Y  Y10  1  0.627  0.784  0.718  1.0
  Y  Y11  1  0.127  0.216  0.782  1.0
  Br  Br12  1  0.140  0.294  0.029  1.0
  Br  Br13  1  0.396  0.999  0.070  1.0
  Br  Br14  1  0.395  0.488  0.084  1.0
  Br  Br15  1  0.930  0.131  0.122  1.0
  Br  Br16  1  0.742  0.509  0.199  1.0
  Br  Br17  1  0.726  1.000  0.206  1.0
  Br  Br18  1  0.041  0.702  0.213  1.0
  Br  Br19  1  0.541  0.298  0.287  1.0
  Br  Br20  1  0.226  0.000  0.294  1.0
  Br  Br21  1  0.242  0.491  0.301  1.0
  Br  Br22  1  0.430  0.869  0.378  1.0
  Br  Br23  1  0.895  0.512  0.416  1.0
  Br  Br24  1  0.896  0.001  0.430  1.0
  Br  Br25  1  0.640  0.706  0.471  1.0
  Br  Br26  1  0.360  0.294  0.529  1.0
  Br  Br27  1  0.104  0.999  0.570  1.0
  Br  Br28  1  0.105  0.488  0.584  1.0
  Br  Br29  1  0.570  0.131  0.622  1.0
  Br  Br30  1  0.758  0.509  0.699  1.0
  Br  Br31  1  0.774  1.000  0.706  1.0
  Br  Br32  1  0.459  0.702  0.713  1.0
  Br  Br33  1  0.959  0.298  0.787  1.0
  Br  Br34  1  0.274  0.000  0.794  1.0
  Br  Br35  1  0.258  0.491  0.801  1.0
  Br  Br36  1  0.070  0.869  0.878  1.0
  Br  Br37  1  0.605  0.512  0.916  1.0
  Br  Br38  1  0.604  0.001  0.930  1.0
  Br  Br39  1  0.860  0.706  0.971  1.0
[/CIF]
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The material described by Ba2YBr7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Br(1), one Br(2), one Br(3), one Br(4), one Br(7), two equivalent Br(5), and two equivalent Br(6) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Br(1), one Br(4), one Br(5), one Br(6), one Br(7), two equivalent Br(2), and two equivalent Br(3) atoms. Y(1) is bonded in a distorted pentagonal bipyramidal geometry to one Br(1), one Br(2), one Br(3), one Br(4), one Br(5), one Br(6), and one Br(7) atom. There are seven inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the second Br site, Br(2) is bonded to one Ba(1), two equivalent Ba(2), and one Y(1) atom to form a mixture of corner and edge-sharing BrBa3Y tetrahedra. In the third Br site, Br(3) is bonded to one Ba(1), two equivalent Ba(2), and one Y(1) atom to form a mixture of corner and edge-sharing BrBa3Y tetrahedra. In the fourth Br site, Br(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the fifth Br site, Br(5) is bonded to one Ba(2), two equivalent Ba(1), and one Y(1) atom to form a mixture of corner and edge-sharing BrBa3Y tetrahedra. In the sixth Br site, Br(6) is bonded to one Ba(2), two equivalent Ba(1), and one Y(1) atom to form a mixture of corner and edge-sharing BrBa3Y tetrahedra. In the seventh Br site, Br(7) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), 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   16.604
_cell_length_b   7.322
_cell_length_c   11.264
_cell_angle_alpha   89.319
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1369.334
_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  0.220  0.733  0.048  1.0
  Ba  Ba1  1  0.560  0.732  0.176  1.0
  Ba  Ba2  1  0.060  0.268  0.324  1.0
  Ba  Ba3  1  0.720  0.267  0.452  1.0
  Ba  Ba4  1  0.280  0.733  0.548  1.0
  Ba  Ba5  1  0.940  0.732  0.676  1.0
  Ba  Ba6  1  0.440  0.268  0.824  1.0
  Ba  Ba7  1  0.780  0.267  0.952  1.0
  Y  Y8  1  0.873  0.784  0.218  1.0
  Y  Y9  1  0.373  0.216  0.282  1.0
  Y  Y10  1  0.627  0.784  0.718  1.0
  Y  Y11  1  0.127  0.216  0.782  1.0
  Br  Br12  1  0.140  0.294  0.029  1.0
  Br  Br13  1  0.396  0.999  0.070  1.0
  Br  Br14  1  0.395  0.488  0.084  1.0
  Br  Br15  1  0.930  0.131  0.122  1.0
  Br  Br16  1  0.742  0.509  0.199  1.0
  Br  Br17  1  0.726  1.000  0.206  1.0
  Br  Br18  1  0.041  0.702  0.213  1.0
  Br  Br19  1  0.541  0.298  0.287  1.0
  Br  Br20  1  0.226  0.000  0.294  1.0
  Br  Br21  1  0.242  0.491  0.301  1.0
  Br  Br22  1  0.430  0.869  0.378  1.0
  Br  Br23  1  0.895  0.512  0.416  1.0
  Br  Br24  1  0.896  0.001  0.430  1.0
  Br  Br25  1  0.640  0.706  0.471  1.0
  Br  Br26  1  0.360  0.294  0.529  1.0
  Br  Br27  1  0.104  0.999  0.570  1.0
  Br  Br28  1  0.105  0.488  0.584  1.0
  Br  Br29  1  0.570  0.131  0.622  1.0
  Br  Br30  1  0.758  0.509  0.699  1.0
  Br  Br31  1  0.774  1.000  0.706  1.0
  Br  Br32  1  0.459  0.702  0.713  1.0
  Br  Br33  1  0.959  0.298  0.787  1.0
  Br  Br34  1  0.274  0.000  0.794  1.0
  Br  Br35  1  0.258  0.491  0.801  1.0
  Br  Br36  1  0.070  0.869  0.878  1.0
  Br  Br37  1  0.605  0.512  0.916  1.0
  Br  Br38  1  0.604  0.001  0.930  1.0
  Br  Br39  1  0.860  0.706  0.971  1.0
[/CIF]
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