The crystal structure described by LiBa2TmCu3O7 crystallizes in the orthorhombic Pmm2 space group. Li(1) is bonded in a distorted bent 150 degrees geometry to two equivalent O(4) atoms. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. Tm(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Tm(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Cu(2) atom. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Tm(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing OBa2Tm2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fourth O site, O(4) is bonded in a distorted square co-planar geometry to two equivalent Li(1) and two equivalent Cu(2) atoms. is represented by the CIF file [CIF]
data_Ba2LiTmCu3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.770
_cell_length_b   3.945
_cell_length_c   12.760
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   189.803
_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
  Ba  Ba0  1  0.500  0.488  0.214  1.0
  Ba  Ba1  1  0.500  0.488  0.786  1.0
  Li  Li2  1  0.500  0.638  0.000  1.0
  Tm  Tm3  1  0.500  0.494  0.500  1.0
  Cu  Cu4  1  0.000  0.994  0.619  1.0
  Cu  Cu5  1  0.000  0.994  0.381  1.0
  Cu  Cu6  1  0.000  0.052  0.000  1.0
  O  O7  1  0.500  0.995  0.391  1.0
  O  O8  1  0.000  0.031  0.849  1.0
  O  O9  1  0.500  0.995  0.609  1.0
  O  O10  1  0.000  0.494  0.388  1.0
  O  O11  1  0.000  0.494  0.612  1.0
  O  O12  1  0.000  0.031  0.151  1.0
  O  O13  1  0.000  0.546  0.000  1.0
[/CIF]
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The crystal structure described by LiBa2TmCu3O7 crystallizes in the orthorhombic Pmm2 space group. Li(1) is bonded in a distorted bent 150 degrees geometry to two equivalent O(4) atoms. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. Tm(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Tm(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Cu(2) atom. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Tm(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing OBa2Tm2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fourth O site, O(4) is bonded in a distorted square co-planar geometry to two equivalent Li(1) and two equivalent Cu(2) atoms. is represented by the CIF file [CIF]
data_Ba2LiTmCu3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.770
_cell_length_b   3.945
_cell_length_c   12.760
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   189.803
_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
  Ba  Ba0  1  0.500  0.488  0.214  1.0
  Ba  Ba1  1  0.500  0.488  0.786  1.0
  Li  Li2  1  0.500  0.638  0.000  1.0
  Tm  Tm3  1  0.500  0.494  0.500  1.0
  Cu  Cu4  1  0.000  0.994  0.619  1.0
  Cu  Cu5  1  0.000  0.994  0.381  1.0
  Cu  Cu6  1  0.000  0.052  0.000  1.0
  O  O7  1  0.500  0.995  0.391  1.0
  O  O8  1  0.000  0.031  0.849  1.0
  O  O9  1  0.500  0.995  0.609  1.0
  O  O10  1  0.000  0.494  0.388  1.0
  O  O11  1  0.000  0.494  0.612  1.0
  O  O12  1  0.000  0.031  0.151  1.0
  O  O13  1  0.000  0.546  0.000  1.0
[/CIF]
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