The material described by CoCuCO5 crystallizes in the triclinic P-1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(6), two equivalent O(7), and two equivalent O(9) atoms to form CoO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the second Co site, Co(2) is bonded to one O(4), one O(5), two equivalent O(10), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(10), one O(7), two equivalent O(1), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the second Cu site, Cu(2) is bonded to one O(8), one O(9), two equivalent O(2), and two equivalent O(3) atoms to form distorted CuO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), 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(2), one O(4), and one O(6) atom. There are ten 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 3-coordinate geometry to two equivalent Cu(2) and one C(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Co(1), two equivalent Cu(2), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Co(2), two equivalent Cu(1), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Co(1) and one C(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to two equivalent Co(1) and one Cu(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to two equivalent Co(2) and one Cu(2) atom. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to two equivalent Co(1) and one Cu(2) atom. In the tenth O site, O(10) is bonded in a trigonal non-coplanar geometry to two equivalent Co(2) and one Cu(1) atom. is represented by the CIF file [CIF]
data_CoCuCO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.979
_cell_length_b   9.140
_cell_length_c   11.888
_cell_angle_alpha   89.978
_cell_angle_beta   95.623
_cell_angle_gamma   90.545
_symmetry_Int_Tables_number   1
_cell_volume   322.123
_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
  Co  Co0  1  0.409  0.763  0.621  1.0
  Co  Co1  1  0.591  0.237  0.379  1.0
  Co  Co2  1  0.415  0.730  0.121  1.0
  Co  Co3  1  0.585  0.270  0.879  1.0
  Cu  Cu4  1  0.014  0.004  0.781  1.0
  Cu  Cu5  1  0.986  0.996  0.219  1.0
  Cu  Cu6  1  0.012  0.499  0.291  1.0
  Cu  Cu7  1  0.988  0.501  0.709  1.0
  C  C8  1  0.385  0.734  0.866  1.0
  C  C9  1  0.615  0.266  0.134  1.0
  C  C10  1  0.388  0.770  0.379  1.0
  C  C11  1  0.612  0.230  0.621  1.0
  O  O12  1  0.421  0.876  0.866  1.0
  O  O13  1  0.579  0.124  0.134  1.0
  O  O14  1  0.431  0.628  0.376  1.0
  O  O15  1  0.569  0.372  0.624  1.0
  O  O16  1  0.396  0.665  0.766  1.0
  O  O17  1  0.604  0.335  0.234  1.0
  O  O18  1  0.386  0.841  0.282  1.0
  O  O19  1  0.614  0.159  0.718  1.0
  O  O20  1  0.366  0.658  0.953  1.0
  O  O21  1  0.634  0.342  0.047  1.0
  O  O22  1  0.373  0.842  0.470  1.0
  O  O23  1  0.627  0.158  0.530  1.0
  O  O24  1  0.934  0.888  0.653  1.0
  O  O25  1  0.066  0.112  0.347  1.0
  O  O26  1  0.932  0.610  0.160  1.0
  O  O27  1  0.068  0.390  0.840  1.0
  O  O28  1  0.896  0.637  0.589  1.0
  O  O29  1  0.104  0.363  0.411  1.0
  O  O30  1  0.908  0.864  0.095  1.0
  O  O31  1  0.092  0.136  0.905  1.0
[/CIF]
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The material described by CoCuCO5 crystallizes in the triclinic P-1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(6), two equivalent O(7), and two equivalent O(9) atoms to form CoO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the second Co site, Co(2) is bonded to one O(4), one O(5), two equivalent O(10), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with two equivalent Cu(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(10), one O(7), two equivalent O(1), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the second Cu site, Cu(2) is bonded to one O(8), one O(9), two equivalent O(2), and two equivalent O(3) atoms to form distorted CuO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), 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(2), one O(4), and one O(6) atom. There are ten 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 3-coordinate geometry to two equivalent Cu(2) and one C(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Co(1), two equivalent Cu(2), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Co(2), two equivalent Cu(1), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Co(1) and one C(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to two equivalent Co(1) and one Cu(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to two equivalent Co(2) and one Cu(2) atom. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to two equivalent Co(1) and one Cu(2) atom. In the tenth O site, O(10) is bonded in a trigonal non-coplanar geometry to two equivalent Co(2) and one Cu(1) atom. is represented by the CIF file [CIF]
data_CoCuCO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.979
_cell_length_b   9.140
_cell_length_c   11.888
_cell_angle_alpha   89.978
_cell_angle_beta   95.623
_cell_angle_gamma   90.545
_symmetry_Int_Tables_number   1
_cell_volume   322.123
_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
  Co  Co0  1  0.409  0.763  0.621  1.0
  Co  Co1  1  0.591  0.237  0.379  1.0
  Co  Co2  1  0.415  0.730  0.121  1.0
  Co  Co3  1  0.585  0.270  0.879  1.0
  Cu  Cu4  1  0.014  0.004  0.781  1.0
  Cu  Cu5  1  0.986  0.996  0.219  1.0
  Cu  Cu6  1  0.012  0.499  0.291  1.0
  Cu  Cu7  1  0.988  0.501  0.709  1.0
  C  C8  1  0.385  0.734  0.866  1.0
  C  C9  1  0.615  0.266  0.134  1.0
  C  C10  1  0.388  0.770  0.379  1.0
  C  C11  1  0.612  0.230  0.621  1.0
  O  O12  1  0.421  0.876  0.866  1.0
  O  O13  1  0.579  0.124  0.134  1.0
  O  O14  1  0.431  0.628  0.376  1.0
  O  O15  1  0.569  0.372  0.624  1.0
  O  O16  1  0.396  0.665  0.766  1.0
  O  O17  1  0.604  0.335  0.234  1.0
  O  O18  1  0.386  0.841  0.282  1.0
  O  O19  1  0.614  0.159  0.718  1.0
  O  O20  1  0.366  0.658  0.953  1.0
  O  O21  1  0.634  0.342  0.047  1.0
  O  O22  1  0.373  0.842  0.470  1.0
  O  O23  1  0.627  0.158  0.530  1.0
  O  O24  1  0.934  0.888  0.653  1.0
  O  O25  1  0.066  0.112  0.347  1.0
  O  O26  1  0.932  0.610  0.160  1.0
  O  O27  1  0.068  0.390  0.840  1.0
  O  O28  1  0.896  0.637  0.589  1.0
  O  O29  1  0.104  0.363  0.411  1.0
  O  O30  1  0.908  0.864  0.095  1.0
  O  O31  1  0.092  0.136  0.905  1.0
[/CIF]
.