The material structure described by Cu3(CO4)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded to one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted edge-sharing CuO5 square pyramids. C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Cu(1) and two equivalent Cu(2) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Cu(2) and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(1) atom. is represented by the CIF card [CIF]
data_Cu3(CO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.572
_cell_length_b   4.962
_cell_length_c   10.396
_cell_angle_alpha   84.885
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   286.289
_cell_formula_units_Z   2
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
  Cu  Cu0  1  0.500  0.000  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.003  0.758  0.582  1.0
  Cu  Cu3  1  0.503  0.242  0.918  1.0
  Cu  Cu4  1  0.997  0.242  0.418  1.0
  Cu  Cu5  1  0.497  0.758  0.082  1.0
  C  C6  1  0.810  0.675  0.820  1.0
  C  C7  1  0.310  0.325  0.680  1.0
  C  C8  1  0.190  0.325  0.180  1.0
  C  C9  1  0.690  0.675  0.320  1.0
  O  O10  1  0.316  0.941  0.955  1.0
  O  O11  1  0.816  0.059  0.545  1.0
  O  O12  1  0.684  0.059  0.045  1.0
  O  O13  1  0.184  0.941  0.455  1.0
  O  O14  1  0.918  0.899  0.835  1.0
  O  O15  1  0.418  0.101  0.665  1.0
  O  O16  1  0.082  0.101  0.165  1.0
  O  O17  1  0.582  0.899  0.335  1.0
  O  O18  1  0.719  0.535  0.918  1.0
  O  O19  1  0.219  0.465  0.582  1.0
  O  O20  1  0.281  0.465  0.082  1.0
  O  O21  1  0.781  0.535  0.418  1.0
  O  O22  1  0.796  0.591  0.707  1.0
  O  O23  1  0.296  0.409  0.793  1.0
  O  O24  1  0.204  0.409  0.293  1.0
  O  O25  1  0.704  0.591  0.207  1.0
[/CIF]
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The material structure described by Cu3(CO4)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded to one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted edge-sharing CuO5 square pyramids. C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Cu(1) and two equivalent Cu(2) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Cu(2) and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(1) atom. is represented by the CIF card [CIF]
data_Cu3(CO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.572
_cell_length_b   4.962
_cell_length_c   10.396
_cell_angle_alpha   84.885
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   286.289
_cell_formula_units_Z   2
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
  Cu  Cu0  1  0.500  0.000  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.003  0.758  0.582  1.0
  Cu  Cu3  1  0.503  0.242  0.918  1.0
  Cu  Cu4  1  0.997  0.242  0.418  1.0
  Cu  Cu5  1  0.497  0.758  0.082  1.0
  C  C6  1  0.810  0.675  0.820  1.0
  C  C7  1  0.310  0.325  0.680  1.0
  C  C8  1  0.190  0.325  0.180  1.0
  C  C9  1  0.690  0.675  0.320  1.0
  O  O10  1  0.316  0.941  0.955  1.0
  O  O11  1  0.816  0.059  0.545  1.0
  O  O12  1  0.684  0.059  0.045  1.0
  O  O13  1  0.184  0.941  0.455  1.0
  O  O14  1  0.918  0.899  0.835  1.0
  O  O15  1  0.418  0.101  0.665  1.0
  O  O16  1  0.082  0.101  0.165  1.0
  O  O17  1  0.582  0.899  0.335  1.0
  O  O18  1  0.719  0.535  0.918  1.0
  O  O19  1  0.219  0.465  0.582  1.0
  O  O20  1  0.281  0.465  0.082  1.0
  O  O21  1  0.781  0.535  0.418  1.0
  O  O22  1  0.796  0.591  0.707  1.0
  O  O23  1  0.296  0.409  0.793  1.0
  O  O24  1  0.204  0.409  0.293  1.0
  O  O25  1  0.704  0.591  0.207  1.0
[/CIF]
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