The material described by Cs2ErCl5 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. Er(1) is bonded to one Cl(1), one Cl(3), two equivalent Cl(2), and two equivalent Cl(4) atoms to form corner-sharing ErCl6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Cs(1), two equivalent Cs(2), and one Er(1) atom to form a mixture of distorted corner and edge-sharing ClCs4Er trigonal bipyramids. 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 Er(1) atom. In the third Cl site, Cl(3) is bonded to two equivalent Cs(1), two equivalent Cs(2), and one Er(1) atom to form a mixture of distorted corner and edge-sharing ClCs4Er square pyramids. In the fourth Cl site, Cl(4) is bonded in a distorted linear geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Er(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2ErCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.444
_cell_length_b   9.527
_cell_length_c   15.290
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1084.347
_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  0.665  0.916  1.0
  Cs  Cs1  1  0.750  0.335  0.084  1.0
  Cs  Cs2  1  0.750  0.835  0.416  1.0
  Cs  Cs3  1  0.250  0.165  0.584  1.0
  Cs  Cs4  1  0.250  0.973  0.211  1.0
  Cs  Cs5  1  0.750  0.027  0.789  1.0
  Cs  Cs6  1  0.750  0.527  0.711  1.0
  Cs  Cs7  1  0.250  0.473  0.289  1.0
  Er  Er8  1  0.250  0.678  0.565  1.0
  Er  Er9  1  0.750  0.322  0.435  1.0
  Er  Er10  1  0.750  0.822  0.065  1.0
  Er  Er11  1  0.250  0.178  0.935  1.0
  Cl  Cl12  1  0.250  0.519  0.701  1.0
  Cl  Cl13  1  0.750  0.481  0.299  1.0
  Cl  Cl14  1  0.750  0.981  0.201  1.0
  Cl  Cl15  1  0.250  0.019  0.799  1.0
  Cl  Cl16  1  0.503  0.835  0.619  1.0
  Cl  Cl17  1  0.497  0.165  0.381  1.0
  Cl  Cl18  1  0.497  0.665  0.119  1.0
  Cl  Cl19  1  0.003  0.165  0.381  1.0
  Cl  Cl20  1  0.503  0.335  0.881  1.0
  Cl  Cl21  1  0.997  0.835  0.619  1.0
  Cl  Cl22  1  0.997  0.335  0.881  1.0
  Cl  Cl23  1  0.003  0.665  0.119  1.0
  Cl  Cl24  1  0.250  0.790  0.409  1.0
  Cl  Cl25  1  0.750  0.210  0.591  1.0
  Cl  Cl26  1  0.750  0.710  0.909  1.0
  Cl  Cl27  1  0.250  0.290  0.091  1.0
  Cl  Cl28  1  0.000  0.500  0.500  1.0
  Cl  Cl29  1  0.000  0.000  0.000  1.0
  Cl  Cl30  1  0.500  0.500  0.500  1.0
  Cl  Cl31  1  0.500  0.000  0.000  1.0
[/CIF]
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The material described by Cs2ErCl5 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. Er(1) is bonded to one Cl(1), one Cl(3), two equivalent Cl(2), and two equivalent Cl(4) atoms to form corner-sharing ErCl6 octahedra. The corner-sharing octahedra are not tilted. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Cs(1), two equivalent Cs(2), and one Er(1) atom to form a mixture of distorted corner and edge-sharing ClCs4Er trigonal bipyramids. 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 Er(1) atom. In the third Cl site, Cl(3) is bonded to two equivalent Cs(1), two equivalent Cs(2), and one Er(1) atom to form a mixture of distorted corner and edge-sharing ClCs4Er square pyramids. In the fourth Cl site, Cl(4) is bonded in a distorted linear geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Er(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2ErCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.444
_cell_length_b   9.527
_cell_length_c   15.290
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1084.347
_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  0.665  0.916  1.0
  Cs  Cs1  1  0.750  0.335  0.084  1.0
  Cs  Cs2  1  0.750  0.835  0.416  1.0
  Cs  Cs3  1  0.250  0.165  0.584  1.0
  Cs  Cs4  1  0.250  0.973  0.211  1.0
  Cs  Cs5  1  0.750  0.027  0.789  1.0
  Cs  Cs6  1  0.750  0.527  0.711  1.0
  Cs  Cs7  1  0.250  0.473  0.289  1.0
  Er  Er8  1  0.250  0.678  0.565  1.0
  Er  Er9  1  0.750  0.322  0.435  1.0
  Er  Er10  1  0.750  0.822  0.065  1.0
  Er  Er11  1  0.250  0.178  0.935  1.0
  Cl  Cl12  1  0.250  0.519  0.701  1.0
  Cl  Cl13  1  0.750  0.481  0.299  1.0
  Cl  Cl14  1  0.750  0.981  0.201  1.0
  Cl  Cl15  1  0.250  0.019  0.799  1.0
  Cl  Cl16  1  0.503  0.835  0.619  1.0
  Cl  Cl17  1  0.497  0.165  0.381  1.0
  Cl  Cl18  1  0.497  0.665  0.119  1.0
  Cl  Cl19  1  0.003  0.165  0.381  1.0
  Cl  Cl20  1  0.503  0.335  0.881  1.0
  Cl  Cl21  1  0.997  0.835  0.619  1.0
  Cl  Cl22  1  0.997  0.335  0.881  1.0
  Cl  Cl23  1  0.003  0.665  0.119  1.0
  Cl  Cl24  1  0.250  0.790  0.409  1.0
  Cl  Cl25  1  0.750  0.210  0.591  1.0
  Cl  Cl26  1  0.750  0.710  0.909  1.0
  Cl  Cl27  1  0.250  0.290  0.091  1.0
  Cl  Cl28  1  0.000  0.500  0.500  1.0
  Cl  Cl29  1  0.000  0.000  0.000  1.0
  Cl  Cl30  1  0.500  0.500  0.500  1.0
  Cl  Cl31  1  0.500  0.000  0.000  1.0
[/CIF]
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