The crystal structure described by LiTm2(OCl)2 crystallizes in the tetragonal P4mm space group. Li(1) is bonded in a 5-coordinate geometry to one Tm(1), four equivalent O(1), and one Cl(1) atom. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 10-coordinate geometry to one Li(1), four equivalent O(1), one Cl(1), and four equivalent Cl(2) atoms. In the second Tm site, Tm(2) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), two equivalent Tm(1), and two equivalent Tm(2) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted linear geometry to one Li(1) and one Tm(1) atom. In the second Cl site, Cl(2) is bonded in a distorted square co-planar geometry to four equivalent Tm(1) atoms. is represented by the CIF card [CIF]
data_LiTm2(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.923
_cell_length_b   3.923
_cell_length_c   7.502
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   115.481
_cell_formula_units_Z   1
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
  Li  Li0  1  0.000  0.500  0.902  1.0
  Tm  Tm1  1  0.000  0.500  0.243  1.0
  Tm  Tm2  1  0.500  0.000  0.864  1.0
  Cl  Cl3  1  0.000  0.500  0.606  1.0
  Cl  Cl4  1  0.500  0.000  0.332  1.0
  O  O5  1  0.000  0.000  0.981  1.0
  O  O6  1  0.500  0.500  0.981  1.0
[/CIF]
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The crystal structure described by LiTm2(OCl)2 crystallizes in the tetragonal P4mm space group. Li(1) is bonded in a 5-coordinate geometry to one Tm(1), four equivalent O(1), and one Cl(1) atom. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 10-coordinate geometry to one Li(1), four equivalent O(1), one Cl(1), and four equivalent Cl(2) atoms. In the second Tm site, Tm(2) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), two equivalent Tm(1), and two equivalent Tm(2) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted linear geometry to one Li(1) and one Tm(1) atom. In the second Cl site, Cl(2) is bonded in a distorted square co-planar geometry to four equivalent Tm(1) atoms. is represented by the CIF card [CIF]
data_LiTm2(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.923
_cell_length_b   3.923
_cell_length_c   7.502
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   115.481
_cell_formula_units_Z   1
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
  Li  Li0  1  0.000  0.500  0.902  1.0
  Tm  Tm1  1  0.000  0.500  0.243  1.0
  Tm  Tm2  1  0.500  0.000  0.864  1.0
  Cl  Cl3  1  0.000  0.500  0.606  1.0
  Cl  Cl4  1  0.500  0.000  0.332  1.0
  O  O5  1  0.000  0.000  0.981  1.0
  O  O6  1  0.500  0.500  0.981  1.0
[/CIF]
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