The material described by CaCoO2 crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(4), two equivalent O(6), and two equivalent O(7) atoms to form distorted CaO5 trigonal bipyramids that share corners with two equivalent Ca(3)O6 octahedra, corners with two equivalent Ca(4)O6 octahedra,  a cornercorner with one Co(2)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(4)O4 tetrahedra,  an edgeedge with one Ca(4)O6 octahedra,  an edgeedge with one Co(2)O4 tetrahedra, and edges with two equivalent Ca(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 9-77°. In the second Ca site, Ca(2) is bonded to one O(1), two equivalent O(5), and two equivalent O(8) atoms to form distorted CaO5 trigonal bipyramids that share corners with two equivalent Ca(3)O6 octahedra, corners with two equivalent Ca(4)O6 octahedra,  a cornercorner with one Co(3)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(4)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one Co(3)O4 tetrahedra, and edges with two equivalent Ca(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 9-77°. In the third Ca site, Ca(3) is bonded to one O(2), one O(7), two equivalent O(3), and two equivalent O(8) atoms to form CaO6 octahedra that share  a cornercorner with one Co(1)O4 tetrahedra,  a cornercorner with one Co(4)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, corners with two equivalent Ca(1)O5 trigonal bipyramids, corners with two equivalent Ca(2)O5 trigonal bipyramids, edges with two equivalent Ca(3)O6 octahedra, edges with two equivalent Ca(4)O6 octahedra,  an edgeedge with one Co(2)O4 tetrahedra,  an edgeedge with one Co(4)O4 tetrahedra, edges with two equivalent Co(3)O4 tetrahedra, and  an edgeedge with one Ca(2)O5 trigonal bipyramid. In the fourth Ca site, Ca(4) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(6) atoms to form distorted CaO6 octahedra that share  a cornercorner with one Co(1)O4 tetrahedra,  a cornercorner with one Co(4)O4 tetrahedra, corners with two equivalent Co(3)O4 tetrahedra, corners with two equivalent Ca(1)O5 trigonal bipyramids, corners with two equivalent Ca(2)O5 trigonal bipyramids, edges with two equivalent Ca(3)O6 octahedra, edges with two equivalent Ca(4)O6 octahedra,  an edgeedge with one Co(1)O4 tetrahedra,  an edgeedge with one Co(3)O4 tetrahedra, edges with two equivalent Co(2)O4 tetrahedra, and  an edgeedge with one Ca(1)O5 trigonal bipyramid. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(5), and two equivalent O(4) atoms to form distorted CoO4 tetrahedra that share  a cornercorner with one Ca(3)O6 octahedra,  a cornercorner with one Ca(4)O6 octahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, corners with two equivalent Co(3)O4 tetrahedra, corners with two equivalent Ca(1)O5 trigonal bipyramids, corners with two equivalent Ca(2)O5 trigonal bipyramids, and  an edgeedge with one Ca(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-84°. In the second Co site, Co(2) is bonded to one O(4), one O(6), and two equivalent O(3) atoms to form CoO4 tetrahedra that share corners with two equivalent Ca(3)O6 octahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, corners with two equivalent Co(4)O4 tetrahedra,  a cornercorner with one Ca(1)O5 trigonal bipyramid,  an edgeedge with one Ca(3)O6 octahedra, edges with two equivalent Ca(4)O6 octahedra, and  an edgeedge with one Ca(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 10-12°. In the third Co site, Co(3) is bonded to one O(1), one O(8), and two equivalent O(2) atoms to form distorted CoO4 tetrahedra that share corners with two equivalent Ca(4)O6 octahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(3)O4 tetrahedra, corners with two equivalent Co(4)O4 tetrahedra,  a cornercorner with one Ca(2)O5 trigonal bipyramid,  an edgeedge with one Ca(4)O6 octahedra, edges with two equivalent Ca(3)O6 octahedra, and  an edgeedge with one Ca(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 9-13°. In the fourth Co site, Co(4) is bonded to one O(3), one O(7), and two equivalent O(1) atoms to form distorted CoO4 tetrahedra that share  a cornercorner with one Ca(3)O6 octahedra,  a cornercorner with one Ca(4)O6 octahedra, corners with two equivalent Co(2)O4 tetrahedra, corners with two equivalent Co(3)O4 tetrahedra, corners with two equivalent Co(4)O4 tetrahedra, corners with two equivalent Ca(1)O5 trigonal bipyramids, corners with two equivalent Ca(2)O5 trigonal bipyramids, and  an edgeedge with one Ca(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-86°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Ca(2), one Co(3), and two equivalent Co(4) atoms to form distorted OCaCo3 tetrahedra that share corners with two equivalent O(2)Ca3Co3 octahedra, corners with two equivalent O(3)Ca3Co3 octahedra,  a cornercorner with one O(8)Ca4Co square pyramid, corners with two equivalent O(1)CaCo3 tetrahedra, and  an edgeedge with one O(8)Ca4Co square pyramid. The corner-sharing octahedral tilt angles range from 31-78°. In the second O site, O(2) is bonded to one Ca(3), two equivalent Ca(4), one Co(1), and two equivalent Co(3) atoms to form OCa3Co3 octahedra that share corners with two equivalent O(6)Ca4Co square pyramids, corners with two equivalent O(1)CaCo3 tetrahedra, corners with two equivalent O(4)CaCo3 tetrahedra, edges with two equivalent O(2)Ca3Co3 octahedra, edges with two equivalent O(3)Ca3Co3 octahedra,  an edgeedge with one O(6)Ca4Co square pyramid, and edges with two equivalent O(8)Ca4Co square pyramids. In the third O site, O(3) is bonded to one Ca(4), two equivalent Ca(3), one Co(4), and two equivalent Co(2) atoms to form OCa3Co3 octahedra that share corners with two equivalent O(8)Ca4Co square pyramids, corners with two equivalent O(1)CaCo3 tetrahedra, corners with two equivalent O(4)CaCo3 tetrahedra, edges with two equivalent O(2)Ca3Co3 octahedra, edges with two equivalent O(3)Ca3Co3 octahedra,  an edgeedge with one O(8)Ca4Co square pyramid, and edges with two equivalent O(6)Ca4Co square pyramids. In the fourth O site, O(4) is bonded to one Ca(1), one Co(2), and two equivalent Co(1) atoms to form distorted OCaCo3 tetrahedra that share corners with two equivalent O(2)Ca3Co3 octahedra, corners with two equivalent O(3)Ca3Co3 octahedra,  a cornercorner with one O(6)Ca4Co square pyramid, corners with two equivalent O(4)CaCo3 tetrahedra, and  an edgeedge with one O(6)Ca4Co square pyramid. The corner-sharing octahedral tilt angles range from 33-78°. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Ca(4), two equivalent Ca(2), and one Co(1) atom. In the sixth O site, O(6) is bonded to two equivalent Ca(1), two equivalent Ca(4), and one Co(2) atom to form OCa4Co square pyramids that share corners with two equivalent O(2)Ca3Co3 octahedra,  a cornercorner with one O(4)CaCo3 tetrahedra,  an edgeedge with one O(2)Ca3Co3 octahedra, edges with two equivalent O(3)Ca3Co3 octahedra, edges with two equivalent O(6)Ca4Co square pyramids, and  an edgeedge with one O(4)CaCo3 tetrahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Ca(3), two equivalent Ca(1), and one Co(4) atom. In the eighth O site, O(8) is bonded to two equivalent Ca(2), two equivalent Ca(3), and one Co(3) atom to form OCa4Co square pyramids that share corners with two equivalent O(3)Ca3Co3 octahedra,  a cornercorner with one O(1)CaCo3 tetrahedra,  an edgeedge with one O(3)Ca3Co3 octahedra, edges with two equivalent O(2)Ca3Co3 octahedra, edges with two equivalent O(8)Ca4Co square pyramids, and  an edgeedge with one O(1)CaCo3 tetrahedra. The corner-sharing octahedral tilt angles range from 12-13°. is represented by the CIF file [CIF]
data_CaCoO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.245
_cell_length_b   8.076
_cell_length_c   8.321
_cell_angle_alpha   97.855
_cell_angle_beta   91.639
_cell_angle_gamma   91.643
_symmetry_Int_Tables_number   1
_cell_volume   215.842
_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
  Ca  Ca0  1  0.278  0.726  0.939  1.0
  Ca  Ca1  1  0.685  0.244  0.081  1.0
  Ca  Ca2  1  0.709  0.933  0.315  1.0
  Ca  Ca3  1  0.266  0.036  0.705  1.0
  Co  Co4  1  0.939  0.381  0.729  1.0
  Co  Co5  1  0.685  0.703  0.596  1.0
  Co  Co6  1  0.296  0.267  0.423  1.0
  Co  Co7  1  0.069  0.588  0.287  1.0
  O  O8  1  0.553  0.445  0.312  1.0
  O  O9  1  0.798  0.180  0.546  1.0
  O  O10  1  0.183  0.789  0.472  1.0
  O  O11  1  0.452  0.525  0.712  1.0
  O  O12  1  0.173  0.262  0.895  1.0
  O  O13  1  0.764  0.872  0.798  1.0
  O  O14  1  0.790  0.705  0.126  1.0
  O  O15  1  0.208  0.098  0.222  1.0
[/CIF]
.
The material described by CaCoO2 crystallizes in the triclinic P1 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(4), two equivalent O(6), and two equivalent O(7) atoms to form distorted CaO5 trigonal bipyramids that share corners with two equivalent Ca(3)O6 octahedra, corners with two equivalent Ca(4)O6 octahedra,  a cornercorner with one Co(2)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(4)O4 tetrahedra,  an edgeedge with one Ca(4)O6 octahedra,  an edgeedge with one Co(2)O4 tetrahedra, and edges with two equivalent Ca(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 9-77°. In the second Ca site, Ca(2) is bonded to one O(1), two equivalent O(5), and two equivalent O(8) atoms to form distorted CaO5 trigonal bipyramids that share corners with two equivalent Ca(3)O6 octahedra, corners with two equivalent Ca(4)O6 octahedra,  a cornercorner with one Co(3)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(4)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one Co(3)O4 tetrahedra, and edges with two equivalent Ca(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 9-77°. In the third Ca site, Ca(3) is bonded to one O(2), one O(7), two equivalent O(3), and two equivalent O(8) atoms to form CaO6 octahedra that share  a cornercorner with one Co(1)O4 tetrahedra,  a cornercorner with one Co(4)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, corners with two equivalent Ca(1)O5 trigonal bipyramids, corners with two equivalent Ca(2)O5 trigonal bipyramids, edges with two equivalent Ca(3)O6 octahedra, edges with two equivalent Ca(4)O6 octahedra,  an edgeedge with one Co(2)O4 tetrahedra,  an edgeedge with one Co(4)O4 tetrahedra, edges with two equivalent Co(3)O4 tetrahedra, and  an edgeedge with one Ca(2)O5 trigonal bipyramid. In the fourth Ca site, Ca(4) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(6) atoms to form distorted CaO6 octahedra that share  a cornercorner with one Co(1)O4 tetrahedra,  a cornercorner with one Co(4)O4 tetrahedra, corners with two equivalent Co(3)O4 tetrahedra, corners with two equivalent Ca(1)O5 trigonal bipyramids, corners with two equivalent Ca(2)O5 trigonal bipyramids, edges with two equivalent Ca(3)O6 octahedra, edges with two equivalent Ca(4)O6 octahedra,  an edgeedge with one Co(1)O4 tetrahedra,  an edgeedge with one Co(3)O4 tetrahedra, edges with two equivalent Co(2)O4 tetrahedra, and  an edgeedge with one Ca(1)O5 trigonal bipyramid. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(5), and two equivalent O(4) atoms to form distorted CoO4 tetrahedra that share  a cornercorner with one Ca(3)O6 octahedra,  a cornercorner with one Ca(4)O6 octahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, corners with two equivalent Co(3)O4 tetrahedra, corners with two equivalent Ca(1)O5 trigonal bipyramids, corners with two equivalent Ca(2)O5 trigonal bipyramids, and  an edgeedge with one Ca(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-84°. In the second Co site, Co(2) is bonded to one O(4), one O(6), and two equivalent O(3) atoms to form CoO4 tetrahedra that share corners with two equivalent Ca(3)O6 octahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, corners with two equivalent Co(4)O4 tetrahedra,  a cornercorner with one Ca(1)O5 trigonal bipyramid,  an edgeedge with one Ca(3)O6 octahedra, edges with two equivalent Ca(4)O6 octahedra, and  an edgeedge with one Ca(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 10-12°. In the third Co site, Co(3) is bonded to one O(1), one O(8), and two equivalent O(2) atoms to form distorted CoO4 tetrahedra that share corners with two equivalent Ca(4)O6 octahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(3)O4 tetrahedra, corners with two equivalent Co(4)O4 tetrahedra,  a cornercorner with one Ca(2)O5 trigonal bipyramid,  an edgeedge with one Ca(4)O6 octahedra, edges with two equivalent Ca(3)O6 octahedra, and  an edgeedge with one Ca(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 9-13°. In the fourth Co site, Co(4) is bonded to one O(3), one O(7), and two equivalent O(1) atoms to form distorted CoO4 tetrahedra that share  a cornercorner with one Ca(3)O6 octahedra,  a cornercorner with one Ca(4)O6 octahedra, corners with two equivalent Co(2)O4 tetrahedra, corners with two equivalent Co(3)O4 tetrahedra, corners with two equivalent Co(4)O4 tetrahedra, corners with two equivalent Ca(1)O5 trigonal bipyramids, corners with two equivalent Ca(2)O5 trigonal bipyramids, and  an edgeedge with one Ca(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-86°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Ca(2), one Co(3), and two equivalent Co(4) atoms to form distorted OCaCo3 tetrahedra that share corners with two equivalent O(2)Ca3Co3 octahedra, corners with two equivalent O(3)Ca3Co3 octahedra,  a cornercorner with one O(8)Ca4Co square pyramid, corners with two equivalent O(1)CaCo3 tetrahedra, and  an edgeedge with one O(8)Ca4Co square pyramid. The corner-sharing octahedral tilt angles range from 31-78°. In the second O site, O(2) is bonded to one Ca(3), two equivalent Ca(4), one Co(1), and two equivalent Co(3) atoms to form OCa3Co3 octahedra that share corners with two equivalent O(6)Ca4Co square pyramids, corners with two equivalent O(1)CaCo3 tetrahedra, corners with two equivalent O(4)CaCo3 tetrahedra, edges with two equivalent O(2)Ca3Co3 octahedra, edges with two equivalent O(3)Ca3Co3 octahedra,  an edgeedge with one O(6)Ca4Co square pyramid, and edges with two equivalent O(8)Ca4Co square pyramids. In the third O site, O(3) is bonded to one Ca(4), two equivalent Ca(3), one Co(4), and two equivalent Co(2) atoms to form OCa3Co3 octahedra that share corners with two equivalent O(8)Ca4Co square pyramids, corners with two equivalent O(1)CaCo3 tetrahedra, corners with two equivalent O(4)CaCo3 tetrahedra, edges with two equivalent O(2)Ca3Co3 octahedra, edges with two equivalent O(3)Ca3Co3 octahedra,  an edgeedge with one O(8)Ca4Co square pyramid, and edges with two equivalent O(6)Ca4Co square pyramids. In the fourth O site, O(4) is bonded to one Ca(1), one Co(2), and two equivalent Co(1) atoms to form distorted OCaCo3 tetrahedra that share corners with two equivalent O(2)Ca3Co3 octahedra, corners with two equivalent O(3)Ca3Co3 octahedra,  a cornercorner with one O(6)Ca4Co square pyramid, corners with two equivalent O(4)CaCo3 tetrahedra, and  an edgeedge with one O(6)Ca4Co square pyramid. The corner-sharing octahedral tilt angles range from 33-78°. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Ca(4), two equivalent Ca(2), and one Co(1) atom. In the sixth O site, O(6) is bonded to two equivalent Ca(1), two equivalent Ca(4), and one Co(2) atom to form OCa4Co square pyramids that share corners with two equivalent O(2)Ca3Co3 octahedra,  a cornercorner with one O(4)CaCo3 tetrahedra,  an edgeedge with one O(2)Ca3Co3 octahedra, edges with two equivalent O(3)Ca3Co3 octahedra, edges with two equivalent O(6)Ca4Co square pyramids, and  an edgeedge with one O(4)CaCo3 tetrahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Ca(3), two equivalent Ca(1), and one Co(4) atom. In the eighth O site, O(8) is bonded to two equivalent Ca(2), two equivalent Ca(3), and one Co(3) atom to form OCa4Co square pyramids that share corners with two equivalent O(3)Ca3Co3 octahedra,  a cornercorner with one O(1)CaCo3 tetrahedra,  an edgeedge with one O(3)Ca3Co3 octahedra, edges with two equivalent O(2)Ca3Co3 octahedra, edges with two equivalent O(8)Ca4Co square pyramids, and  an edgeedge with one O(1)CaCo3 tetrahedra. The corner-sharing octahedral tilt angles range from 12-13°. is represented by the CIF file [CIF]
data_CaCoO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.245
_cell_length_b   8.076
_cell_length_c   8.321
_cell_angle_alpha   97.855
_cell_angle_beta   91.639
_cell_angle_gamma   91.643
_symmetry_Int_Tables_number   1
_cell_volume   215.842
_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
  Ca  Ca0  1  0.278  0.726  0.939  1.0
  Ca  Ca1  1  0.685  0.244  0.081  1.0
  Ca  Ca2  1  0.709  0.933  0.315  1.0
  Ca  Ca3  1  0.266  0.036  0.705  1.0
  Co  Co4  1  0.939  0.381  0.729  1.0
  Co  Co5  1  0.685  0.703  0.596  1.0
  Co  Co6  1  0.296  0.267  0.423  1.0
  Co  Co7  1  0.069  0.588  0.287  1.0
  O  O8  1  0.553  0.445  0.312  1.0
  O  O9  1  0.798  0.180  0.546  1.0
  O  O10  1  0.183  0.789  0.472  1.0
  O  O11  1  0.452  0.525  0.712  1.0
  O  O12  1  0.173  0.262  0.895  1.0
  O  O13  1  0.764  0.872  0.798  1.0
  O  O14  1  0.790  0.705  0.126  1.0
  O  O15  1  0.208  0.098  0.222  1.0
[/CIF]
.