The crystal structure described by Ba3Y2Cl12 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one Cl(1), one Cl(2), one Cl(3), one Cl(4), two equivalent Cl(5), and two equivalent Cl(6) atoms to form distorted edge-sharing BaCl8 hexagonal bipyramids. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to two equivalent Cl(1), two equivalent Cl(2), two equivalent Cl(3), and two equivalent Cl(4) atoms. Y(1) is bonded in a 7-coordinate geometry to one Cl(2), one Cl(3), one Cl(4), one Cl(5), one Cl(6), and two equivalent Cl(1) atoms. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Ba(1), one Ba(2), and two equivalent Y(1) atoms to form a mixture of edge and corner-sharing ClBa2Y2 tetrahedra. In the second Cl site, Cl(2) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the third Cl site, Cl(3) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the fourth Cl site, Cl(4) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the fifth Cl site, Cl(5) is bonded in a trigonal non-coplanar geometry to two equivalent Ba(1) and one Y(1) atom. In the sixth Cl site, Cl(6) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Y(1) atom. is represented by the CIF file [CIF]
data_Ba3Y2Cl12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.147
_cell_length_b   9.147
_cell_length_c   15.045
_cell_angle_alpha   79.415
_cell_angle_beta   79.415
_cell_angle_gamma   110.452
_symmetry_Int_Tables_number   1
_cell_volume   1116.560
_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  0.552  0.786  0.928  1.0
  Ba  Ba1  1  0.130  0.870  0.750  1.0
  Ba  Ba2  1  0.786  0.552  0.428  1.0
  Ba  Ba3  1  0.214  0.448  0.572  1.0
  Ba  Ba4  1  0.870  0.130  0.250  1.0
  Ba  Ba5  1  0.448  0.214  0.072  1.0
  Y  Y6  1  0.665  0.938  0.593  1.0
  Y  Y7  1  0.938  0.665  0.093  1.0
  Y  Y8  1  0.062  0.335  0.907  1.0
  Y  Y9  1  0.335  0.062  0.407  1.0
  Cl  Cl10  1  0.162  0.637  0.928  1.0
  Cl  Cl11  1  0.498  0.988  0.746  1.0
  Cl  Cl12  1  0.779  0.823  0.728  1.0
  Cl  Cl13  1  0.637  0.162  0.428  1.0
  Cl  Cl14  1  0.988  0.498  0.246  1.0
  Cl  Cl15  1  0.148  0.078  0.559  1.0
  Cl  Cl16  1  0.399  0.438  0.901  1.0
  Cl  Cl17  1  0.740  0.142  0.933  1.0
  Cl  Cl18  1  0.823  0.779  0.228  1.0
  Cl  Cl19  1  0.858  0.260  0.567  1.0
  Cl  Cl20  1  0.562  0.601  0.599  1.0
  Cl  Cl21  1  0.922  0.852  0.941  1.0
  Cl  Cl22  1  0.078  0.148  0.059  1.0
  Cl  Cl23  1  0.438  0.399  0.401  1.0
  Cl  Cl24  1  0.142  0.740  0.433  1.0
  Cl  Cl25  1  0.177  0.221  0.772  1.0
  Cl  Cl26  1  0.260  0.858  0.067  1.0
  Cl  Cl27  1  0.601  0.562  0.099  1.0
  Cl  Cl28  1  0.852  0.922  0.441  1.0
  Cl  Cl29  1  0.012  0.502  0.754  1.0
  Cl  Cl30  1  0.363  0.838  0.572  1.0
  Cl  Cl31  1  0.221  0.177  0.272  1.0
  Cl  Cl32  1  0.502  0.012  0.254  1.0
  Cl  Cl33  1  0.838  0.363  0.072  1.0
[/CIF]
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The crystal structure described by Ba3Y2Cl12 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one Cl(1), one Cl(2), one Cl(3), one Cl(4), two equivalent Cl(5), and two equivalent Cl(6) atoms to form distorted edge-sharing BaCl8 hexagonal bipyramids. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to two equivalent Cl(1), two equivalent Cl(2), two equivalent Cl(3), and two equivalent Cl(4) atoms. Y(1) is bonded in a 7-coordinate geometry to one Cl(2), one Cl(3), one Cl(4), one Cl(5), one Cl(6), and two equivalent Cl(1) atoms. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Ba(1), one Ba(2), and two equivalent Y(1) atoms to form a mixture of edge and corner-sharing ClBa2Y2 tetrahedra. In the second Cl site, Cl(2) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the third Cl site, Cl(3) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the fourth Cl site, Cl(4) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the fifth Cl site, Cl(5) is bonded in a trigonal non-coplanar geometry to two equivalent Ba(1) and one Y(1) atom. In the sixth Cl site, Cl(6) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Y(1) atom. is represented by the CIF file [CIF]
data_Ba3Y2Cl12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.147
_cell_length_b   9.147
_cell_length_c   15.045
_cell_angle_alpha   79.415
_cell_angle_beta   79.415
_cell_angle_gamma   110.452
_symmetry_Int_Tables_number   1
_cell_volume   1116.560
_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  0.552  0.786  0.928  1.0
  Ba  Ba1  1  0.130  0.870  0.750  1.0
  Ba  Ba2  1  0.786  0.552  0.428  1.0
  Ba  Ba3  1  0.214  0.448  0.572  1.0
  Ba  Ba4  1  0.870  0.130  0.250  1.0
  Ba  Ba5  1  0.448  0.214  0.072  1.0
  Y  Y6  1  0.665  0.938  0.593  1.0
  Y  Y7  1  0.938  0.665  0.093  1.0
  Y  Y8  1  0.062  0.335  0.907  1.0
  Y  Y9  1  0.335  0.062  0.407  1.0
  Cl  Cl10  1  0.162  0.637  0.928  1.0
  Cl  Cl11  1  0.498  0.988  0.746  1.0
  Cl  Cl12  1  0.779  0.823  0.728  1.0
  Cl  Cl13  1  0.637  0.162  0.428  1.0
  Cl  Cl14  1  0.988  0.498  0.246  1.0
  Cl  Cl15  1  0.148  0.078  0.559  1.0
  Cl  Cl16  1  0.399  0.438  0.901  1.0
  Cl  Cl17  1  0.740  0.142  0.933  1.0
  Cl  Cl18  1  0.823  0.779  0.228  1.0
  Cl  Cl19  1  0.858  0.260  0.567  1.0
  Cl  Cl20  1  0.562  0.601  0.599  1.0
  Cl  Cl21  1  0.922  0.852  0.941  1.0
  Cl  Cl22  1  0.078  0.148  0.059  1.0
  Cl  Cl23  1  0.438  0.399  0.401  1.0
  Cl  Cl24  1  0.142  0.740  0.433  1.0
  Cl  Cl25  1  0.177  0.221  0.772  1.0
  Cl  Cl26  1  0.260  0.858  0.067  1.0
  Cl  Cl27  1  0.601  0.562  0.099  1.0
  Cl  Cl28  1  0.852  0.922  0.441  1.0
  Cl  Cl29  1  0.012  0.502  0.754  1.0
  Cl  Cl30  1  0.363  0.838  0.572  1.0
  Cl  Cl31  1  0.221  0.177  0.272  1.0
  Cl  Cl32  1  0.502  0.012  0.254  1.0
  Cl  Cl33  1  0.838  0.363  0.072  1.0
[/CIF]
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