The crystal structure described by Tm2CuO4 crystallizes in the orthorhombic Fmm2 space group. Tm(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Tm(1) atoms to form OTm4 tetrahedra that share corners with twelve equivalent O(2)Tm4Cu2 octahedra, corners with four equivalent O(1)Tm4 tetrahedra, edges with two equivalent O(2)Tm4Cu2 octahedra, and edges with four equivalent O(1)Tm4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-74°. In the second O site, O(2) is bonded to four equivalent Tm(1) and two equivalent Cu(1) atoms to form distorted OTm4Cu2 octahedra that share corners with two equivalent O(2)Tm4Cu2 octahedra, corners with twelve equivalent O(1)Tm4 tetrahedra, edges with two equivalent O(2)Tm4Cu2 octahedra, edges with two equivalent O(1)Tm4 tetrahedra, and faces with four equivalent O(2)Tm4Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF card [CIF]
data_Tm2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.375
_cell_length_b   6.372
_cell_length_c   3.844
_cell_angle_alpha   72.486
_cell_angle_beta   72.407
_cell_angle_gamma   35.107
_symmetry_Int_Tables_number   1
_cell_volume   85.192
_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
  Tm  Tm0  1  0.651  0.655  0.345  1.0
  Tm  Tm1  1  0.345  0.349  0.651  1.0
  Cu  Cu2  1  0.025  0.975  0.025  1.0
  O  O3  1  0.750  0.750  0.750  1.0
  O  O4  1  0.250  0.250  0.250  1.0
  O  O5  1  0.042  0.958  0.527  1.0
  O  O6  1  0.527  0.473  0.042  1.0
[/CIF]
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The crystal structure described by Tm2CuO4 crystallizes in the orthorhombic Fmm2 space group. Tm(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Tm(1) atoms to form OTm4 tetrahedra that share corners with twelve equivalent O(2)Tm4Cu2 octahedra, corners with four equivalent O(1)Tm4 tetrahedra, edges with two equivalent O(2)Tm4Cu2 octahedra, and edges with four equivalent O(1)Tm4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-74°. In the second O site, O(2) is bonded to four equivalent Tm(1) and two equivalent Cu(1) atoms to form distorted OTm4Cu2 octahedra that share corners with two equivalent O(2)Tm4Cu2 octahedra, corners with twelve equivalent O(1)Tm4 tetrahedra, edges with two equivalent O(2)Tm4Cu2 octahedra, edges with two equivalent O(1)Tm4 tetrahedra, and faces with four equivalent O(2)Tm4Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF card [CIF]
data_Tm2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.375
_cell_length_b   6.372
_cell_length_c   3.844
_cell_angle_alpha   72.486
_cell_angle_beta   72.407
_cell_angle_gamma   35.107
_symmetry_Int_Tables_number   1
_cell_volume   85.192
_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
  Tm  Tm0  1  0.651  0.655  0.345  1.0
  Tm  Tm1  1  0.345  0.349  0.651  1.0
  Cu  Cu2  1  0.025  0.975  0.025  1.0
  O  O3  1  0.750  0.750  0.750  1.0
  O  O4  1  0.250  0.250  0.250  1.0
  O  O5  1  0.042  0.958  0.527  1.0
  O  O6  1  0.527  0.473  0.042  1.0
[/CIF]
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