The compound described by CaCo4(CuO4)3 crystallizes in the triclinic P-1 space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form CaO12 cuboctahedra that share faces with two equivalent Co(1)O6 octahedra, faces with two equivalent Co(2)O6 octahedra, faces with two equivalent Co(3)O6 octahedra, and faces with two equivalent Co(4)O6 octahedra. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 43-44°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 43-44°. In the third Co site, Co(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. In the fourth Co site, Co(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 43-44°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Co(2), one Co(4), and one Cu(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Co(1), one Co(3), and one Cu(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Co(2), one Co(3), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one Co(3), one Co(4), and one Cu(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Co(1), one Co(2), and one Cu(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Co(1), one Co(4), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCo4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.358
_cell_length_b   6.334
_cell_length_c   6.363
_cell_angle_alpha   70.478
_cell_angle_beta   109.413
_cell_angle_gamma   70.641
_symmetry_Int_Tables_number   1
_cell_volume   197.529
_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
  Ca  Ca0  1  1.000  0.000  1.000  1.0
  Co  Co1  1  0.500  0.500  0.500  1.0
  Co  Co2  1  0.500  0.000  0.000  1.0
  Co  Co3  1  1.000  0.500  0.000  1.0
  Co  Co4  1  1.000  1.000  0.500  1.0
  Cu  Cu5  1  0.500  1.000  0.500  1.0
  Cu  Cu6  1  0.000  0.500  0.500  1.0
  Cu  Cu7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.170  0.138  0.693  1.0
  O  O9  1  0.830  0.862  0.307  1.0
  O  O10  1  0.174  0.517  0.314  1.0
  O  O11  1  0.309  0.174  0.140  1.0
  O  O12  1  0.860  0.310  0.168  1.0
  O  O13  1  0.515  0.306  0.835  1.0
  O  O14  1  0.685  0.176  0.519  1.0
  O  O15  1  0.140  0.690  0.832  1.0
  O  O16  1  0.826  0.483  0.686  1.0
  O  O17  1  0.691  0.826  0.860  1.0
  O  O18  1  0.485  0.694  0.165  1.0
  O  O19  1  0.315  0.824  0.481  1.0
[/CIF]
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The compound described by CaCo4(CuO4)3 crystallizes in the triclinic P-1 space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form CaO12 cuboctahedra that share faces with two equivalent Co(1)O6 octahedra, faces with two equivalent Co(2)O6 octahedra, faces with two equivalent Co(3)O6 octahedra, and faces with two equivalent Co(4)O6 octahedra. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 43-44°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 43-44°. In the third Co site, Co(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. In the fourth Co site, Co(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 43-44°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Co(2), one Co(4), and one Cu(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Co(1), one Co(3), and one Cu(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Co(2), one Co(3), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one Co(3), one Co(4), and one Cu(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Co(1), one Co(2), and one Cu(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Co(1), one Co(4), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCo4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.358
_cell_length_b   6.334
_cell_length_c   6.363
_cell_angle_alpha   70.478
_cell_angle_beta   109.413
_cell_angle_gamma   70.641
_symmetry_Int_Tables_number   1
_cell_volume   197.529
_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
  Ca  Ca0  1  1.000  0.000  1.000  1.0
  Co  Co1  1  0.500  0.500  0.500  1.0
  Co  Co2  1  0.500  0.000  0.000  1.0
  Co  Co3  1  1.000  0.500  0.000  1.0
  Co  Co4  1  1.000  1.000  0.500  1.0
  Cu  Cu5  1  0.500  1.000  0.500  1.0
  Cu  Cu6  1  0.000  0.500  0.500  1.0
  Cu  Cu7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.170  0.138  0.693  1.0
  O  O9  1  0.830  0.862  0.307  1.0
  O  O10  1  0.174  0.517  0.314  1.0
  O  O11  1  0.309  0.174  0.140  1.0
  O  O12  1  0.860  0.310  0.168  1.0
  O  O13  1  0.515  0.306  0.835  1.0
  O  O14  1  0.685  0.176  0.519  1.0
  O  O15  1  0.140  0.690  0.832  1.0
  O  O16  1  0.826  0.483  0.686  1.0
  O  O17  1  0.691  0.826  0.860  1.0
  O  O18  1  0.485  0.694  0.165  1.0
  O  O19  1  0.315  0.824  0.481  1.0
[/CIF]
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