The material described by Cs2MoN(OCl2)2 is Potassium thiocyanate-derived structured and crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 12-coordinate geometry to two equivalent N(1), two equivalent O(1), four equivalent Cl(1), and four equivalent Cl(2) atoms. In the second Cs site, Cs(2) is bonded in a 1-coordinate geometry to one O(1), four equivalent Cl(1), and four equivalent Cl(2) atoms. Mo(1) is bonded in a distorted octahedral geometry to one N(1), one O(2), two equivalent Cl(1), and two equivalent Cl(2) atoms. N(1) is bonded in a linear geometry to two equivalent Cs(1), one Mo(1), and one O(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), and one N(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Mo(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one Mo(1) atom. In the second Cl site, Cl(2) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and one Mo(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2MoN(Cl2O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.697
_cell_length_b   7.503
_cell_length_c   9.535
_cell_angle_alpha   67.059
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   572.946
_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
  Cs  Cs0  1  0.250  0.262  0.975  1.0
  Cs  Cs1  1  0.750  0.738  0.025  1.0
  Cs  Cs2  1  0.250  0.974  0.546  1.0
  Cs  Cs3  1  0.750  0.026  0.454  1.0
  Mo  Mo4  1  0.250  0.606  0.289  1.0
  Mo  Mo5  1  0.750  0.394  0.711  1.0
  N  N6  1  0.250  0.726  0.048  1.0
  N  N7  1  0.750  0.274  0.952  1.0
  Cl  Cl8  1  0.449  0.385  0.261  1.0
  Cl  Cl9  1  0.547  0.146  0.738  1.0
  Cl  Cl10  1  0.051  0.385  0.261  1.0
  Cl  Cl11  1  0.953  0.146  0.738  1.0
  Cl  Cl12  1  0.551  0.615  0.739  1.0
  Cl  Cl13  1  0.453  0.854  0.262  1.0
  Cl  Cl14  1  0.949  0.615  0.739  1.0
  Cl  Cl15  1  0.047  0.854  0.262  1.0
  O  O16  1  0.250  0.796  0.912  1.0
  O  O17  1  0.750  0.204  0.088  1.0
  O  O18  1  0.250  0.510  0.486  1.0
  O  O19  1  0.750  0.490  0.514  1.0
[/CIF]
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The material described by Cs2MoN(OCl2)2 is Potassium thiocyanate-derived structured and crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 12-coordinate geometry to two equivalent N(1), two equivalent O(1), four equivalent Cl(1), and four equivalent Cl(2) atoms. In the second Cs site, Cs(2) is bonded in a 1-coordinate geometry to one O(1), four equivalent Cl(1), and four equivalent Cl(2) atoms. Mo(1) is bonded in a distorted octahedral geometry to one N(1), one O(2), two equivalent Cl(1), and two equivalent Cl(2) atoms. N(1) is bonded in a linear geometry to two equivalent Cs(1), one Mo(1), and one O(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), and one N(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Mo(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one Mo(1) atom. In the second Cl site, Cl(2) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and one Mo(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2MoN(Cl2O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.697
_cell_length_b   7.503
_cell_length_c   9.535
_cell_angle_alpha   67.059
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   572.946
_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
  Cs  Cs0  1  0.250  0.262  0.975  1.0
  Cs  Cs1  1  0.750  0.738  0.025  1.0
  Cs  Cs2  1  0.250  0.974  0.546  1.0
  Cs  Cs3  1  0.750  0.026  0.454  1.0
  Mo  Mo4  1  0.250  0.606  0.289  1.0
  Mo  Mo5  1  0.750  0.394  0.711  1.0
  N  N6  1  0.250  0.726  0.048  1.0
  N  N7  1  0.750  0.274  0.952  1.0
  Cl  Cl8  1  0.449  0.385  0.261  1.0
  Cl  Cl9  1  0.547  0.146  0.738  1.0
  Cl  Cl10  1  0.051  0.385  0.261  1.0
  Cl  Cl11  1  0.953  0.146  0.738  1.0
  Cl  Cl12  1  0.551  0.615  0.739  1.0
  Cl  Cl13  1  0.453  0.854  0.262  1.0
  Cl  Cl14  1  0.949  0.615  0.739  1.0
  Cl  Cl15  1  0.047  0.854  0.262  1.0
  O  O16  1  0.250  0.796  0.912  1.0
  O  O17  1  0.750  0.204  0.088  1.0
  O  O18  1  0.250  0.510  0.486  1.0
  O  O19  1  0.750  0.490  0.514  1.0
[/CIF]
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