The material described by LiBa2SmCoCu2O7 crystallizes in the orthorhombic Pmm2 space group. Li(1) is bonded in a 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. Sm(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. Co(1) is bonded in a distorted square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Sm(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Sm2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the second O site, O(2) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Co(1) atom. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Sm(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Sm2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the fourth O site, O(4) is bonded in a distorted square co-planar geometry to two equivalent Li(1) and two equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_Ba2LiSmCoCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.828
_cell_length_b   4.002
_cell_length_c   12.738
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   195.139
_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  0.522  0.214  1.0
  Ba  Ba1  1  0.500  0.522  0.786  1.0
  Li  Li2  1  0.500  0.355  0.000  1.0
  Sm  Sm3  1  0.500  0.506  0.500  1.0
  Co  Co4  1  0.000  0.945  0.000  1.0
  Cu  Cu5  1  0.000  0.008  0.379  1.0
  Cu  Cu6  1  0.000  0.008  0.621  1.0
  O  O7  1  0.500  0.006  0.382  1.0
  O  O8  1  0.500  0.006  0.618  1.0
  O  O9  1  0.000  0.975  0.145  1.0
  O  O10  1  0.000  0.975  0.855  1.0
  O  O11  1  0.000  0.507  0.380  1.0
  O  O12  1  0.000  0.507  0.620  1.0
  O  O13  1  0.000  0.460  0.000  1.0
[/CIF]
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The material described by LiBa2SmCoCu2O7 crystallizes in the orthorhombic Pmm2 space group. Li(1) is bonded in a 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. Sm(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. Co(1) is bonded in a distorted square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Sm(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Sm2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the second O site, O(2) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Co(1) atom. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Sm(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Sm2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. In the fourth O site, O(4) is bonded in a distorted square co-planar geometry to two equivalent Li(1) and two equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_Ba2LiSmCoCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.828
_cell_length_b   4.002
_cell_length_c   12.738
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   195.139
_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  0.522  0.214  1.0
  Ba  Ba1  1  0.500  0.522  0.786  1.0
  Li  Li2  1  0.500  0.355  0.000  1.0
  Sm  Sm3  1  0.500  0.506  0.500  1.0
  Co  Co4  1  0.000  0.945  0.000  1.0
  Cu  Cu5  1  0.000  0.008  0.379  1.0
  Cu  Cu6  1  0.000  0.008  0.621  1.0
  O  O7  1  0.500  0.006  0.382  1.0
  O  O8  1  0.500  0.006  0.618  1.0
  O  O9  1  0.000  0.975  0.145  1.0
  O  O10  1  0.000  0.975  0.855  1.0
  O  O11  1  0.000  0.507  0.380  1.0
  O  O12  1  0.000  0.507  0.620  1.0
  O  O13  1  0.000  0.460  0.000  1.0
[/CIF]
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