The material structure described by CuCO3 crystallizes in the monoclinic P2_1/c space group. Cu(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted edge-sharing CuO4 trigonal pyramids. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuCO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.804
_cell_length_b   6.218
_cell_length_c   8.256
_cell_angle_alpha   53.166
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   279.553
_cell_formula_units_Z   4
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  0.513  0.737  0.512  1.0
  Cu  Cu1  1  0.013  0.263  0.988  1.0
  Cu  Cu2  1  0.987  0.737  0.012  1.0
  Cu  Cu3  1  0.487  0.263  0.488  1.0
  C  C4  1  0.165  0.740  0.694  1.0
  C  C5  1  0.665  0.260  0.806  1.0
  C  C6  1  0.335  0.740  0.194  1.0
  C  C7  1  0.835  0.260  0.306  1.0
  O  O8  1  0.310  0.891  0.582  1.0
  O  O9  1  0.649  0.497  0.761  1.0
  O  O10  1  0.149  0.503  0.739  1.0
  O  O11  1  0.962  0.165  0.247  1.0
  O  O12  1  0.810  0.109  0.918  1.0
  O  O13  1  0.462  0.835  0.253  1.0
  O  O14  1  0.538  0.165  0.747  1.0
  O  O15  1  0.190  0.891  0.082  1.0
  O  O16  1  0.038  0.835  0.753  1.0
  O  O17  1  0.851  0.497  0.261  1.0
  O  O18  1  0.351  0.503  0.239  1.0
  O  O19  1  0.690  0.109  0.418  1.0
[/CIF]
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The material structure described by CuCO3 crystallizes in the monoclinic P2_1/c space group. Cu(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted edge-sharing CuO4 trigonal pyramids. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuCO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.804
_cell_length_b   6.218
_cell_length_c   8.256
_cell_angle_alpha   53.166
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   279.553
_cell_formula_units_Z   4
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  0.513  0.737  0.512  1.0
  Cu  Cu1  1  0.013  0.263  0.988  1.0
  Cu  Cu2  1  0.987  0.737  0.012  1.0
  Cu  Cu3  1  0.487  0.263  0.488  1.0
  C  C4  1  0.165  0.740  0.694  1.0
  C  C5  1  0.665  0.260  0.806  1.0
  C  C6  1  0.335  0.740  0.194  1.0
  C  C7  1  0.835  0.260  0.306  1.0
  O  O8  1  0.310  0.891  0.582  1.0
  O  O9  1  0.649  0.497  0.761  1.0
  O  O10  1  0.149  0.503  0.739  1.0
  O  O11  1  0.962  0.165  0.247  1.0
  O  O12  1  0.810  0.109  0.918  1.0
  O  O13  1  0.462  0.835  0.253  1.0
  O  O14  1  0.538  0.165  0.747  1.0
  O  O15  1  0.190  0.891  0.082  1.0
  O  O16  1  0.038  0.835  0.753  1.0
  O  O17  1  0.851  0.497  0.261  1.0
  O  O18  1  0.351  0.503  0.239  1.0
  O  O19  1  0.690  0.109  0.418  1.0
[/CIF]
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