The material described by LiSr4Cu(CO5)2 crystallizes in the tetragonal I-42m space group. Li(1) is bonded in an octahedral geometry to two equivalent O(3) and four equivalent O(1) atoms. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. C(1) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), four equivalent Sr(1), and one Cu(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr4LiCu octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Sr(1) and one C(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Li(1), four equivalent Sr(1), and one C(1) atom. is represented by the CIF file [CIF]
data_Sr4LiCu(CO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.399
_cell_length_b   8.399
_cell_length_c   8.399
_cell_angle_alpha   141.216
_cell_angle_beta   141.216
_cell_angle_gamma   56.011
_symmetry_Int_Tables_number   1
_cell_volume   230.676
_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
  Sr  Sr0  1  0.113  0.613  0.500  1.0
  Sr  Sr1  1  0.387  0.887  0.500  1.0
  Sr  Sr2  1  0.613  0.113  0.500  1.0
  Sr  Sr3  1  0.887  0.387  0.500  1.0
  Li  Li4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  C  C6  1  0.763  0.763  0.000  1.0
  C  C7  1  0.237  0.237  0.000  1.0
  O  O8  1  0.737  0.267  0.000  1.0
  O  O9  1  0.263  0.263  0.530  1.0
  O  O10  1  0.577  0.577  0.712  1.0
  O  O11  1  0.852  0.852  0.000  1.0
  O  O12  1  0.865  0.865  0.288  1.0
  O  O13  1  0.267  0.737  0.000  1.0
  O  O14  1  0.733  0.733  0.470  1.0
  O  O15  1  0.423  0.135  0.000  1.0
  O  O16  1  0.148  0.148  0.000  1.0
  O  O17  1  0.135  0.423  0.000  1.0
[/CIF]
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The material described by LiSr4Cu(CO5)2 crystallizes in the tetragonal I-42m space group. Li(1) is bonded in an octahedral geometry to two equivalent O(3) and four equivalent O(1) atoms. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. C(1) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), four equivalent Sr(1), and one Cu(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr4LiCu octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Sr(1) and one C(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Li(1), four equivalent Sr(1), and one C(1) atom. is represented by the CIF file [CIF]
data_Sr4LiCu(CO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.399
_cell_length_b   8.399
_cell_length_c   8.399
_cell_angle_alpha   141.216
_cell_angle_beta   141.216
_cell_angle_gamma   56.011
_symmetry_Int_Tables_number   1
_cell_volume   230.676
_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
  Sr  Sr0  1  0.113  0.613  0.500  1.0
  Sr  Sr1  1  0.387  0.887  0.500  1.0
  Sr  Sr2  1  0.613  0.113  0.500  1.0
  Sr  Sr3  1  0.887  0.387  0.500  1.0
  Li  Li4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  C  C6  1  0.763  0.763  0.000  1.0
  C  C7  1  0.237  0.237  0.000  1.0
  O  O8  1  0.737  0.267  0.000  1.0
  O  O9  1  0.263  0.263  0.530  1.0
  O  O10  1  0.577  0.577  0.712  1.0
  O  O11  1  0.852  0.852  0.000  1.0
  O  O12  1  0.865  0.865  0.288  1.0
  O  O13  1  0.267  0.737  0.000  1.0
  O  O14  1  0.733  0.733  0.470  1.0
  O  O15  1  0.423  0.135  0.000  1.0
  O  O16  1  0.148  0.148  0.000  1.0
  O  O17  1  0.135  0.423  0.000  1.0
[/CIF]
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