The material described by Cs2TlOCl5 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 10-coordinate geometry to one O(1), one Cl(3), two equivalent Cl(1), two equivalent Cl(2), and four equivalent Cl(4) atoms. Tl(1) is bonded in a trigonal bipyramidal geometry to one O(1), one Cl(1), one Cl(2), and two equivalent Cl(4) atoms. O(1) is bonded in a distorted water-like geometry to two equivalent Cs(1), one Tl(1), and one Cl(3) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Tl(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Tl(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to two equivalent Cs(1) and one O(1) atom. In the fourth Cl site, Cl(4) is bonded to four equivalent Cs(1) and one Tl(1) atom to form a mixture of distorted edge and corner-sharing ClCs4Tl square pyramids. is represented by the CIF file [CIF]
data_Cs2TlCl5O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.606
_cell_length_b   11.537
_cell_length_c   14.661
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1286.593
_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  0.712  0.490  0.370  1.0
  Cs  Cs1  1  0.788  0.010  0.870  1.0
  Cs  Cs2  1  0.288  0.990  0.630  1.0
  Cs  Cs3  1  0.212  0.510  0.130  1.0
  Cs  Cs4  1  0.288  0.510  0.630  1.0
  Cs  Cs5  1  0.212  0.990  0.130  1.0
  Cs  Cs6  1  0.712  0.010  0.370  1.0
  Cs  Cs7  1  0.788  0.490  0.870  1.0
  Tl  Tl8  1  0.744  0.750  0.114  1.0
  Tl  Tl9  1  0.756  0.750  0.614  1.0
  Tl  Tl10  1  0.256  0.250  0.886  1.0
  Tl  Tl11  1  0.244  0.250  0.386  1.0
  Cl  Cl12  1  0.968  0.750  0.985  1.0
  Cl  Cl13  1  0.532  0.750  0.485  1.0
  Cl  Cl14  1  0.032  0.250  0.015  1.0
  Cl  Cl15  1  0.468  0.250  0.515  1.0
  Cl  Cl16  1  0.909  0.750  0.265  1.0
  Cl  Cl17  1  0.591  0.750  0.765  1.0
  Cl  Cl18  1  0.091  0.250  0.735  1.0
  Cl  Cl19  1  0.409  0.250  0.235  1.0
  Cl  Cl20  1  0.399  0.750  0.239  1.0
  Cl  Cl21  1  0.101  0.750  0.739  1.0
  Cl  Cl22  1  0.601  0.250  0.761  1.0
  Cl  Cl23  1  0.899  0.250  0.261  1.0
  Cl  Cl24  1  0.723  0.524  0.111  1.0
  Cl  Cl25  1  0.777  0.976  0.611  1.0
  Cl  Cl26  1  0.277  0.024  0.889  1.0
  Cl  Cl27  1  0.223  0.476  0.389  1.0
  Cl  Cl28  1  0.277  0.476  0.889  1.0
  Cl  Cl29  1  0.223  0.024  0.389  1.0
  Cl  Cl30  1  0.723  0.976  0.111  1.0
  Cl  Cl31  1  0.777  0.524  0.611  1.0
  O  O32  1  0.449  0.750  0.126  1.0
  O  O33  1  0.051  0.750  0.626  1.0
  O  O34  1  0.551  0.250  0.874  1.0
  O  O35  1  0.949  0.250  0.374  1.0
[/CIF]
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The material described by Cs2TlOCl5 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 10-coordinate geometry to one O(1), one Cl(3), two equivalent Cl(1), two equivalent Cl(2), and four equivalent Cl(4) atoms. Tl(1) is bonded in a trigonal bipyramidal geometry to one O(1), one Cl(1), one Cl(2), and two equivalent Cl(4) atoms. O(1) is bonded in a distorted water-like geometry to two equivalent Cs(1), one Tl(1), and one Cl(3) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Tl(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Tl(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to two equivalent Cs(1) and one O(1) atom. In the fourth Cl site, Cl(4) is bonded to four equivalent Cs(1) and one Tl(1) atom to form a mixture of distorted edge and corner-sharing ClCs4Tl square pyramids. is represented by the CIF file [CIF]
data_Cs2TlCl5O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.606
_cell_length_b   11.537
_cell_length_c   14.661
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1286.593
_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  0.712  0.490  0.370  1.0
  Cs  Cs1  1  0.788  0.010  0.870  1.0
  Cs  Cs2  1  0.288  0.990  0.630  1.0
  Cs  Cs3  1  0.212  0.510  0.130  1.0
  Cs  Cs4  1  0.288  0.510  0.630  1.0
  Cs  Cs5  1  0.212  0.990  0.130  1.0
  Cs  Cs6  1  0.712  0.010  0.370  1.0
  Cs  Cs7  1  0.788  0.490  0.870  1.0
  Tl  Tl8  1  0.744  0.750  0.114  1.0
  Tl  Tl9  1  0.756  0.750  0.614  1.0
  Tl  Tl10  1  0.256  0.250  0.886  1.0
  Tl  Tl11  1  0.244  0.250  0.386  1.0
  Cl  Cl12  1  0.968  0.750  0.985  1.0
  Cl  Cl13  1  0.532  0.750  0.485  1.0
  Cl  Cl14  1  0.032  0.250  0.015  1.0
  Cl  Cl15  1  0.468  0.250  0.515  1.0
  Cl  Cl16  1  0.909  0.750  0.265  1.0
  Cl  Cl17  1  0.591  0.750  0.765  1.0
  Cl  Cl18  1  0.091  0.250  0.735  1.0
  Cl  Cl19  1  0.409  0.250  0.235  1.0
  Cl  Cl20  1  0.399  0.750  0.239  1.0
  Cl  Cl21  1  0.101  0.750  0.739  1.0
  Cl  Cl22  1  0.601  0.250  0.761  1.0
  Cl  Cl23  1  0.899  0.250  0.261  1.0
  Cl  Cl24  1  0.723  0.524  0.111  1.0
  Cl  Cl25  1  0.777  0.976  0.611  1.0
  Cl  Cl26  1  0.277  0.024  0.889  1.0
  Cl  Cl27  1  0.223  0.476  0.389  1.0
  Cl  Cl28  1  0.277  0.476  0.889  1.0
  Cl  Cl29  1  0.223  0.024  0.389  1.0
  Cl  Cl30  1  0.723  0.976  0.111  1.0
  Cl  Cl31  1  0.777  0.524  0.611  1.0
  O  O32  1  0.449  0.750  0.126  1.0
  O  O33  1  0.051  0.750  0.626  1.0
  O  O34  1  0.551  0.250  0.874  1.0
  O  O35  1  0.949  0.250  0.374  1.0
[/CIF]
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