The material structure described by LiTm2Cl5 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent Cl(3) and four equivalent Cl(2) atoms to form corner-sharing LiCl6 octahedra. The corner-sharing octahedral tilt angles are 45°. Tm(1) is bonded in a 7-coordinate geometry to two equivalent Cl(1), two equivalent Cl(2), and three equivalent Cl(3) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent Tm(1) atoms to form distorted ClTm4 trigonal pyramids that share corners with eight equivalent Cl(3)LiTm3 tetrahedra, edges with two equivalent Cl(3)LiTm3 tetrahedra, and edges with two equivalent Cl(1)Tm4 trigonal pyramids. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Tm(1) atoms. In the third Cl site, Cl(3) is bonded to one Li(1) and three equivalent Tm(1) atoms to form distorted ClLiTm3 tetrahedra that share corners with three equivalent Cl(3)LiTm3 tetrahedra, corners with four equivalent Cl(1)Tm4 trigonal pyramids, edges with two equivalent Cl(3)LiTm3 tetrahedra, and  an edgeedge with one Cl(1)Tm4 trigonal pyramid. is represented by the CIF card [CIF]
data_LiTm2Cl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.247
_cell_length_b   8.247
_cell_length_c   7.279
_cell_angle_alpha   88.203
_cell_angle_beta   88.203
_cell_angle_gamma   45.159
_symmetry_Int_Tables_number   1
_cell_volume   350.821
_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
  Li  Li0  1  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Tm  Tm2  1  0.117  0.736  0.065  1.0
  Tm  Tm3  1  0.883  0.264  0.935  1.0
  Tm  Tm4  1  0.264  0.883  0.435  1.0
  Tm  Tm5  1  0.736  0.117  0.565  1.0
  Cl  Cl6  1  0.119  0.881  0.750  1.0
  Cl  Cl7  1  0.859  0.733  0.833  1.0
  Cl  Cl8  1  0.686  0.492  0.602  1.0
  Cl  Cl9  1  0.141  0.267  0.167  1.0
  Cl  Cl10  1  0.314  0.508  0.398  1.0
  Cl  Cl11  1  0.881  0.119  0.250  1.0
  Cl  Cl12  1  0.733  0.859  0.333  1.0
  Cl  Cl13  1  0.492  0.686  0.102  1.0
  Cl  Cl14  1  0.267  0.141  0.667  1.0
  Cl  Cl15  1  0.508  0.314  0.898  1.0
[/CIF]
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The material structure described by LiTm2Cl5 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent Cl(3) and four equivalent Cl(2) atoms to form corner-sharing LiCl6 octahedra. The corner-sharing octahedral tilt angles are 45°. Tm(1) is bonded in a 7-coordinate geometry to two equivalent Cl(1), two equivalent Cl(2), and three equivalent Cl(3) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent Tm(1) atoms to form distorted ClTm4 trigonal pyramids that share corners with eight equivalent Cl(3)LiTm3 tetrahedra, edges with two equivalent Cl(3)LiTm3 tetrahedra, and edges with two equivalent Cl(1)Tm4 trigonal pyramids. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Tm(1) atoms. In the third Cl site, Cl(3) is bonded to one Li(1) and three equivalent Tm(1) atoms to form distorted ClLiTm3 tetrahedra that share corners with three equivalent Cl(3)LiTm3 tetrahedra, corners with four equivalent Cl(1)Tm4 trigonal pyramids, edges with two equivalent Cl(3)LiTm3 tetrahedra, and  an edgeedge with one Cl(1)Tm4 trigonal pyramid. is represented by the CIF card [CIF]
data_LiTm2Cl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.247
_cell_length_b   8.247
_cell_length_c   7.279
_cell_angle_alpha   88.203
_cell_angle_beta   88.203
_cell_angle_gamma   45.159
_symmetry_Int_Tables_number   1
_cell_volume   350.821
_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
  Li  Li0  1  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Tm  Tm2  1  0.117  0.736  0.065  1.0
  Tm  Tm3  1  0.883  0.264  0.935  1.0
  Tm  Tm4  1  0.264  0.883  0.435  1.0
  Tm  Tm5  1  0.736  0.117  0.565  1.0
  Cl  Cl6  1  0.119  0.881  0.750  1.0
  Cl  Cl7  1  0.859  0.733  0.833  1.0
  Cl  Cl8  1  0.686  0.492  0.602  1.0
  Cl  Cl9  1  0.141  0.267  0.167  1.0
  Cl  Cl10  1  0.314  0.508  0.398  1.0
  Cl  Cl11  1  0.881  0.119  0.250  1.0
  Cl  Cl12  1  0.733  0.859  0.333  1.0
  Cl  Cl13  1  0.492  0.686  0.102  1.0
  Cl  Cl14  1  0.267  0.141  0.667  1.0
  Cl  Cl15  1  0.508  0.314  0.898  1.0
[/CIF]
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