The compound described by CuCO3 crystallizes in the monoclinic Pm space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(4), one O(9), and two equivalent O(2) atoms to form corner-sharing CuO4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(1), one O(7), and two equivalent O(3) atoms to form corner-sharing CuO4 tetrahedra. In the third Cu site, Cu(3) is bonded to one O(6), one O(8), and two equivalent O(5) atoms to form corner-sharing CuO4 tetrahedra. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(7), one O(8), and one O(9) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Cu(2) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Cu(3) and one C(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(2) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Cu(2) and one C(3) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Cu(3) and one C(3) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one Cu(1) and one C(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuCO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.106
_cell_length_b   8.105
_cell_length_c   3.258
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.919
_symmetry_Int_Tables_number   1
_cell_volume   185.525
_cell_formula_units_Z   3
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  0.011  0.367  0.000  1.0
  Cu  Cu1  1  0.356  0.988  0.000  1.0
  Cu  Cu2  1  0.632  0.644  0.000  1.0
  C  C3  1  0.333  0.667  0.500  1.0
  C  C4  1  0.000  1.000  0.000  1.0
  C  C5  1  0.667  0.333  0.000  1.0
  O  O6  1  0.092  0.908  0.000  1.0
  O  O7  1  0.152  0.543  0.500  1.0
  O  O8  1  0.392  0.849  0.500  1.0
  O  O9  1  0.092  0.184  0.000  1.0
  O  O10  1  0.458  0.609  0.500  1.0
  O  O11  1  0.816  0.908  0.000  1.0
  O  O12  1  0.484  0.262  0.000  1.0
  O  O13  1  0.779  0.516  0.000  1.0
  O  O14  1  0.738  0.222  0.000  1.0
[/CIF]
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The compound described by CuCO3 crystallizes in the monoclinic Pm space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(4), one O(9), and two equivalent O(2) atoms to form corner-sharing CuO4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(1), one O(7), and two equivalent O(3) atoms to form corner-sharing CuO4 tetrahedra. In the third Cu site, Cu(3) is bonded to one O(6), one O(8), and two equivalent O(5) atoms to form corner-sharing CuO4 tetrahedra. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(7), one O(8), and one O(9) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Cu(2) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Cu(3) and one C(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(2) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Cu(2) and one C(3) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Cu(3) and one C(3) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one Cu(1) and one C(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuCO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.106
_cell_length_b   8.105
_cell_length_c   3.258
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.919
_symmetry_Int_Tables_number   1
_cell_volume   185.525
_cell_formula_units_Z   3
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  0.011  0.367  0.000  1.0
  Cu  Cu1  1  0.356  0.988  0.000  1.0
  Cu  Cu2  1  0.632  0.644  0.000  1.0
  C  C3  1  0.333  0.667  0.500  1.0
  C  C4  1  0.000  1.000  0.000  1.0
  C  C5  1  0.667  0.333  0.000  1.0
  O  O6  1  0.092  0.908  0.000  1.0
  O  O7  1  0.152  0.543  0.500  1.0
  O  O8  1  0.392  0.849  0.500  1.0
  O  O9  1  0.092  0.184  0.000  1.0
  O  O10  1  0.458  0.609  0.500  1.0
  O  O11  1  0.816  0.908  0.000  1.0
  O  O12  1  0.484  0.262  0.000  1.0
  O  O13  1  0.779  0.516  0.000  1.0
  O  O14  1  0.738  0.222  0.000  1.0
[/CIF]
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