The material structure described by TmSeO3Cl crystallizes in the orthorhombic Pnma space group. Tm(1) is bonded to one O(1), four equivalent O(2), and two equivalent Cl(1) atoms to form a mixture of distorted edge and corner-sharing TmCl2O5 pentagonal bipyramids. Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Tm(1) and one Se(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Tm(1) and one Se(1) atom. Cl(1) is bonded in a bent 150 degrees geometry to two equivalent Tm(1) atoms. is represented by the CIF card [CIF]
data_TmSeClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.920
_cell_length_b   7.253
_cell_length_c   8.780
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   440.671
_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
  Tm  Tm0  1  0.750  0.398  0.039  1.0
  Tm  Tm1  1  0.750  0.898  0.461  1.0
  Tm  Tm2  1  0.250  0.602  0.961  1.0
  Tm  Tm3  1  0.250  0.102  0.539  1.0
  Se  Se4  1  0.750  0.291  0.634  1.0
  Se  Se5  1  0.750  0.791  0.866  1.0
  Se  Se6  1  0.250  0.709  0.366  1.0
  Se  Se7  1  0.250  0.209  0.134  1.0
  Cl  Cl8  1  0.750  0.061  0.183  1.0
  Cl  Cl9  1  0.250  0.439  0.683  1.0
  Cl  Cl10  1  0.750  0.561  0.317  1.0
  Cl  Cl11  1  0.250  0.939  0.817  1.0
  O  O12  1  0.750  0.249  0.824  1.0
  O  O13  1  0.571  0.140  0.568  1.0
  O  O14  1  0.929  0.140  0.568  1.0
  O  O15  1  0.250  0.251  0.324  1.0
  O  O16  1  0.071  0.360  0.068  1.0
  O  O17  1  0.429  0.360  0.068  1.0
  O  O18  1  0.250  0.751  0.176  1.0
  O  O19  1  0.929  0.640  0.932  1.0
  O  O20  1  0.750  0.749  0.676  1.0
  O  O21  1  0.429  0.860  0.432  1.0
  O  O22  1  0.071  0.860  0.432  1.0
  O  O23  1  0.571  0.640  0.932  1.0
[/CIF]
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The material structure described by TmSeO3Cl crystallizes in the orthorhombic Pnma space group. Tm(1) is bonded to one O(1), four equivalent O(2), and two equivalent Cl(1) atoms to form a mixture of distorted edge and corner-sharing TmCl2O5 pentagonal bipyramids. Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Tm(1) and one Se(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Tm(1) and one Se(1) atom. Cl(1) is bonded in a bent 150 degrees geometry to two equivalent Tm(1) atoms. is represented by the CIF card [CIF]
data_TmSeClO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.920
_cell_length_b   7.253
_cell_length_c   8.780
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   440.671
_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
  Tm  Tm0  1  0.750  0.398  0.039  1.0
  Tm  Tm1  1  0.750  0.898  0.461  1.0
  Tm  Tm2  1  0.250  0.602  0.961  1.0
  Tm  Tm3  1  0.250  0.102  0.539  1.0
  Se  Se4  1  0.750  0.291  0.634  1.0
  Se  Se5  1  0.750  0.791  0.866  1.0
  Se  Se6  1  0.250  0.709  0.366  1.0
  Se  Se7  1  0.250  0.209  0.134  1.0
  Cl  Cl8  1  0.750  0.061  0.183  1.0
  Cl  Cl9  1  0.250  0.439  0.683  1.0
  Cl  Cl10  1  0.750  0.561  0.317  1.0
  Cl  Cl11  1  0.250  0.939  0.817  1.0
  O  O12  1  0.750  0.249  0.824  1.0
  O  O13  1  0.571  0.140  0.568  1.0
  O  O14  1  0.929  0.140  0.568  1.0
  O  O15  1  0.250  0.251  0.324  1.0
  O  O16  1  0.071  0.360  0.068  1.0
  O  O17  1  0.429  0.360  0.068  1.0
  O  O18  1  0.250  0.751  0.176  1.0
  O  O19  1  0.929  0.640  0.932  1.0
  O  O20  1  0.750  0.749  0.676  1.0
  O  O21  1  0.429  0.860  0.432  1.0
  O  O22  1  0.071  0.860  0.432  1.0
  O  O23  1  0.571  0.640  0.932  1.0
[/CIF]
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