The material described by LiTmO2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a T-shaped geometry to one O(1) and two equivalent O(2) atoms. Tm(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of corner and edge-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles range from 16-29°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Tm(1) atoms to form distorted OLiTm3 tetrahedra that share corners with seven equivalent O(2)Li2Tm3 square pyramids, corners with four equivalent O(1)LiTm3 tetrahedra, edges with two equivalent O(2)Li2Tm3 square pyramids, and  an edgeedge with one O(1)LiTm3 tetrahedra. In the second O site, O(2) is bonded to two equivalent Li(1) and three equivalent Tm(1) atoms to form OLi2Tm3 square pyramids that share corners with two equivalent O(2)Li2Tm3 square pyramids, corners with seven equivalent O(1)LiTm3 tetrahedra, edges with three equivalent O(2)Li2Tm3 square pyramids, and edges with two equivalent O(1)LiTm3 tetrahedra. is represented by the CIF card [CIF]
data_LiTmO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.084
_cell_length_b   5.997
_cell_length_c   6.064
_cell_angle_alpha   61.545
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   194.538
_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
  Li  Li0  1  0.150  0.718  0.552  1.0
  Li  Li1  1  0.650  0.282  0.948  1.0
  Li  Li2  1  0.350  0.718  0.052  1.0
  Li  Li3  1  0.850  0.282  0.448  1.0
  Tm  Tm4  1  0.871  0.762  0.984  1.0
  Tm  Tm5  1  0.629  0.762  0.484  1.0
  Tm  Tm6  1  0.371  0.238  0.516  1.0
  Tm  Tm7  1  0.129  0.238  0.016  1.0
  O  O8  1  0.164  0.994  0.830  1.0
  O  O9  1  0.336  0.994  0.330  1.0
  O  O10  1  0.889  0.542  0.764  1.0
  O  O11  1  0.389  0.458  0.736  1.0
  O  O12  1  0.611  0.542  0.264  1.0
  O  O13  1  0.111  0.458  0.236  1.0
  O  O14  1  0.664  0.006  0.670  1.0
  O  O15  1  0.836  0.006  0.170  1.0
[/CIF]
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The material described by LiTmO2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a T-shaped geometry to one O(1) and two equivalent O(2) atoms. Tm(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of corner and edge-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles range from 16-29°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Tm(1) atoms to form distorted OLiTm3 tetrahedra that share corners with seven equivalent O(2)Li2Tm3 square pyramids, corners with four equivalent O(1)LiTm3 tetrahedra, edges with two equivalent O(2)Li2Tm3 square pyramids, and  an edgeedge with one O(1)LiTm3 tetrahedra. In the second O site, O(2) is bonded to two equivalent Li(1) and three equivalent Tm(1) atoms to form OLi2Tm3 square pyramids that share corners with two equivalent O(2)Li2Tm3 square pyramids, corners with seven equivalent O(1)LiTm3 tetrahedra, edges with three equivalent O(2)Li2Tm3 square pyramids, and edges with two equivalent O(1)LiTm3 tetrahedra. is represented by the CIF card [CIF]
data_LiTmO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.084
_cell_length_b   5.997
_cell_length_c   6.064
_cell_angle_alpha   61.545
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   194.538
_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
  Li  Li0  1  0.150  0.718  0.552  1.0
  Li  Li1  1  0.650  0.282  0.948  1.0
  Li  Li2  1  0.350  0.718  0.052  1.0
  Li  Li3  1  0.850  0.282  0.448  1.0
  Tm  Tm4  1  0.871  0.762  0.984  1.0
  Tm  Tm5  1  0.629  0.762  0.484  1.0
  Tm  Tm6  1  0.371  0.238  0.516  1.0
  Tm  Tm7  1  0.129  0.238  0.016  1.0
  O  O8  1  0.164  0.994  0.830  1.0
  O  O9  1  0.336  0.994  0.330  1.0
  O  O10  1  0.889  0.542  0.764  1.0
  O  O11  1  0.389  0.458  0.736  1.0
  O  O12  1  0.611  0.542  0.264  1.0
  O  O13  1  0.111  0.458  0.236  1.0
  O  O14  1  0.664  0.006  0.670  1.0
  O  O15  1  0.836  0.006  0.170  1.0
[/CIF]
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