The material described by Cs2DyCl5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to two equivalent Cl(1), two equivalent Cl(3), two equivalent Cl(4), and four equivalent Cl(2) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to two equivalent Cl(1), two equivalent Cl(3), two equivalent Cl(4), and four equivalent Cl(2) atoms. Dy(1) is bonded to one Cl(3), one Cl(4), two equivalent Cl(1), and two equivalent Cl(2) atoms to form corner-sharing DyCl6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted linear geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Dy(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one Dy(1) atom. In the third Cl site, Cl(3) is bonded to two equivalent Cs(1), two equivalent Cs(2), and one Dy(1) atom to form a mixture of distorted corner and edge-sharing ClCs4Dy square pyramids. In the fourth Cl site, Cl(4) is bonded to two equivalent Cs(1), two equivalent Cs(2), and one Dy(1) atom to form a mixture of distorted corner and edge-sharing ClCs4Dy trigonal bipyramids. is represented by the CIF card [CIF]
data_Cs2DyCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.489
_cell_length_b   9.560
_cell_length_c   15.322
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1096.963
_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
  Cs  Cs0  1  0.250  0.474  0.289  1.0
  Cs  Cs1  1  0.750  0.526  0.711  1.0
  Cs  Cs2  1  0.250  0.974  0.211  1.0
  Cs  Cs3  1  0.750  0.026  0.789  1.0
  Cs  Cs4  1  0.750  0.334  0.084  1.0
  Cs  Cs5  1  0.250  0.666  0.916  1.0
  Cs  Cs6  1  0.750  0.834  0.416  1.0
  Cs  Cs7  1  0.250  0.166  0.584  1.0
  Dy  Dy8  1  0.750  0.320  0.434  1.0
  Dy  Dy9  1  0.250  0.680  0.566  1.0
  Dy  Dy10  1  0.750  0.820  0.066  1.0
  Dy  Dy11  1  0.250  0.180  0.934  1.0
  Cl  Cl12  1  0.500  0.500  0.500  1.0
  Cl  Cl13  1  0.000  0.500  0.500  1.0
  Cl  Cl14  1  0.000  0.000  0.000  1.0
  Cl  Cl15  1  0.500  0.000  0.000  1.0
  Cl  Cl16  1  0.006  0.164  0.381  1.0
  Cl  Cl17  1  0.506  0.836  0.619  1.0
  Cl  Cl18  1  0.494  0.664  0.119  1.0
  Cl  Cl19  1  0.994  0.336  0.881  1.0
  Cl  Cl20  1  0.994  0.836  0.619  1.0
  Cl  Cl21  1  0.494  0.164  0.381  1.0
  Cl  Cl22  1  0.506  0.336  0.881  1.0
  Cl  Cl23  1  0.006  0.664  0.119  1.0
  Cl  Cl24  1  0.250  0.290  0.092  1.0
  Cl  Cl25  1  0.750  0.710  0.908  1.0
  Cl  Cl26  1  0.250  0.790  0.408  1.0
  Cl  Cl27  1  0.750  0.210  0.592  1.0
  Cl  Cl28  1  0.750  0.482  0.298  1.0
  Cl  Cl29  1  0.250  0.518  0.702  1.0
  Cl  Cl30  1  0.750  0.982  0.202  1.0
  Cl  Cl31  1  0.250  0.018  0.798  1.0
[/CIF]
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The material described by Cs2DyCl5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to two equivalent Cl(1), two equivalent Cl(3), two equivalent Cl(4), and four equivalent Cl(2) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to two equivalent Cl(1), two equivalent Cl(3), two equivalent Cl(4), and four equivalent Cl(2) atoms. Dy(1) is bonded to one Cl(3), one Cl(4), two equivalent Cl(1), and two equivalent Cl(2) atoms to form corner-sharing DyCl6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted linear geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Dy(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one Dy(1) atom. In the third Cl site, Cl(3) is bonded to two equivalent Cs(1), two equivalent Cs(2), and one Dy(1) atom to form a mixture of distorted corner and edge-sharing ClCs4Dy square pyramids. In the fourth Cl site, Cl(4) is bonded to two equivalent Cs(1), two equivalent Cs(2), and one Dy(1) atom to form a mixture of distorted corner and edge-sharing ClCs4Dy trigonal bipyramids. is represented by the CIF card [CIF]
data_Cs2DyCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.489
_cell_length_b   9.560
_cell_length_c   15.322
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1096.963
_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
  Cs  Cs0  1  0.250  0.474  0.289  1.0
  Cs  Cs1  1  0.750  0.526  0.711  1.0
  Cs  Cs2  1  0.250  0.974  0.211  1.0
  Cs  Cs3  1  0.750  0.026  0.789  1.0
  Cs  Cs4  1  0.750  0.334  0.084  1.0
  Cs  Cs5  1  0.250  0.666  0.916  1.0
  Cs  Cs6  1  0.750  0.834  0.416  1.0
  Cs  Cs7  1  0.250  0.166  0.584  1.0
  Dy  Dy8  1  0.750  0.320  0.434  1.0
  Dy  Dy9  1  0.250  0.680  0.566  1.0
  Dy  Dy10  1  0.750  0.820  0.066  1.0
  Dy  Dy11  1  0.250  0.180  0.934  1.0
  Cl  Cl12  1  0.500  0.500  0.500  1.0
  Cl  Cl13  1  0.000  0.500  0.500  1.0
  Cl  Cl14  1  0.000  0.000  0.000  1.0
  Cl  Cl15  1  0.500  0.000  0.000  1.0
  Cl  Cl16  1  0.006  0.164  0.381  1.0
  Cl  Cl17  1  0.506  0.836  0.619  1.0
  Cl  Cl18  1  0.494  0.664  0.119  1.0
  Cl  Cl19  1  0.994  0.336  0.881  1.0
  Cl  Cl20  1  0.994  0.836  0.619  1.0
  Cl  Cl21  1  0.494  0.164  0.381  1.0
  Cl  Cl22  1  0.506  0.336  0.881  1.0
  Cl  Cl23  1  0.006  0.664  0.119  1.0
  Cl  Cl24  1  0.250  0.290  0.092  1.0
  Cl  Cl25  1  0.750  0.710  0.908  1.0
  Cl  Cl26  1  0.250  0.790  0.408  1.0
  Cl  Cl27  1  0.750  0.210  0.592  1.0
  Cl  Cl28  1  0.750  0.482  0.298  1.0
  Cl  Cl29  1  0.250  0.518  0.702  1.0
  Cl  Cl30  1  0.750  0.982  0.202  1.0
  Cl  Cl31  1  0.250  0.018  0.798  1.0
[/CIF]
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