The crystal structure described by CaCo2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(17), one O(3), and one O(4) atom to form CaO4 tetrahedra that share  a cornercorner with one Co(11)O6 octahedra,  a cornercorner with one Co(7)O6 octahedra,  a cornercorner with one Co(9)O6 octahedra, 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 corners with three equivalent Ca(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-74°. In the second Ca site, Ca(2) is bonded to one O(12), one O(2), one O(6), and one O(9) atom to form CaO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(6)O6 octahedra, corners with two equivalent Co(8)O6 octahedra, and corners with three equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. In the third Ca site, Ca(3) is bonded to one O(1), one O(21), one O(23), one O(24), one O(3), and one O(4) atom to form CaO6 octahedra that share corners with three equivalent Ca(1)O4 tetrahedra, corners with three equivalent Co(12)O4 tetrahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(11)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra,  an edgeedge with one Co(7)O6 octahedra, and  an edgeedge with one Co(9)O6 octahedra. In the fourth Ca site, Ca(4) is bonded to one O(10), one O(14), one O(18), and one O(20) atom to form CaO4 tetrahedra that share  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one Co(6)O6 octahedra,  a cornercorner with one Co(8)O6 octahedra, corners with two equivalent Co(11)O6 octahedra, corners with two equivalent Co(7)O6 octahedra, corners with two equivalent Co(9)O6 octahedra, and corners with three equivalent Co(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-66°. In the fifth Ca site, Ca(5) is bonded to one O(11), one O(16), one O(5), and one O(7) atom to form CaO4 tetrahedra that share  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one Co(6)O6 octahedra,  a cornercorner with one Co(8)O6 octahedra, 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 corners with three equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-64°. In the sixth Ca site, Ca(6) is bonded to one O(13), one O(15), one O(19), and one O(22) atom to form CaO4 tetrahedra that share  a cornercorner with one Co(11)O6 octahedra,  a cornercorner with one Co(7)O6 octahedra,  a cornercorner with one Co(9)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(6)O6 octahedra, corners with two equivalent Co(8)O6 octahedra, and corners with three equivalent Co(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-64°. There are twelve inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(11), one O(2), one O(3), one O(7), and one O(8) atom to form CoO6 octahedra that share  a cornercorner with one Ca(2)O4 tetrahedra,  a cornercorner with one Co(12)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Ca(5)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form CoO6 octahedra that share  a cornercorner with one Ca(2)O4 tetrahedra,  a cornercorner with one Co(12)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Ca(5)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the third Co site, Co(3) is bonded to one O(10), one O(15), one O(16), one O(19), one O(6), and one O(9) atom to form CoO6 octahedra that share  a cornercorner with one Ca(4)O4 tetrahedra,  a cornercorner with one Ca(5)O4 tetrahedra, corners with two equivalent Ca(2)O4 tetrahedra, corners with two equivalent Ca(6)O4 tetrahedra,  an edgeedge with one Co(10)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Co(6)O6 octahedra, and edges with two equivalent Co(8)O6 octahedra. In the fourth Co site, Co(4) is bonded to one O(1), one O(11), one O(2), one O(4), one O(5), and one O(8) atom to form CoO6 octahedra that share  a cornercorner with one Ca(2)O4 tetrahedra,  a cornercorner with one Co(12)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Ca(5)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. In the fifth Co site, Co(5) is bonded to one O(11), one O(12), one O(5), one O(6), one O(7), and one O(9) atom to form CoO6 octahedra that share corners with three equivalent Ca(2)O4 tetrahedra, corners with three equivalent Ca(5)O4 tetrahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra,  an edgeedge with one Co(6)O6 octahedra, and  an edgeedge with one Co(8)O6 octahedra. In the sixth Co site, Co(6) is bonded to one O(10), one O(12), one O(13), one O(15), one O(16), and one O(9) atom to form CoO6 octahedra that share  a cornercorner with one Ca(4)O4 tetrahedra,  a cornercorner with one Ca(5)O4 tetrahedra, corners with two equivalent Ca(2)O4 tetrahedra, corners with two equivalent Ca(6)O4 tetrahedra,  an edgeedge with one Co(10)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(8)O6 octahedra. In the seventh Co site, Co(7) is bonded to one O(14), one O(17), one O(18), one O(22), one O(23), and one O(24) atom to form CoO6 octahedra that share  a cornercorner with one Ca(1)O4 tetrahedra,  a cornercorner with one Ca(6)O4 tetrahedra, corners with two equivalent Ca(4)O4 tetrahedra, corners with two equivalent Co(12)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one Co(10)O6 octahedra, edges with two equivalent Co(11)O6 octahedra, and edges with two equivalent Co(9)O6 octahedra. In the eighth Co site, Co(8) is bonded to one O(10), one O(12), one O(13), one O(16), one O(19), and one O(6) atom to form CoO6 octahedra that share  a cornercorner with one Ca(4)O4 tetrahedra,  a cornercorner with one Ca(5)O4 tetrahedra, corners with two equivalent Ca(2)O4 tetrahedra, corners with two equivalent Ca(6)O4 tetrahedra,  an edgeedge with one Co(10)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. In the ninth Co site, Co(9) is bonded to one O(14), one O(17), one O(20), one O(21), one O(22), and one O(24) atom to form CoO6 octahedra that share  a cornercorner with one Ca(1)O4 tetrahedra,  a cornercorner with one Ca(6)O4 tetrahedra, corners with two equivalent Ca(4)O4 tetrahedra, corners with two equivalent Co(12)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one Co(10)O6 octahedra, edges with two equivalent Co(11)O6 octahedra, and edges with two equivalent Co(7)O6 octahedra. In the tenth Co site, Co(10) is bonded to one O(13), one O(14), one O(15), one O(18), one O(19), and one O(20) atom to form CoO6 octahedra that share corners with three equivalent Ca(4)O4 tetrahedra, corners with three equivalent Ca(6)O4 tetrahedra,  an edgeedge with one Co(11)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Co(6)O6 octahedra,  an edgeedge with one Co(7)O6 octahedra,  an edgeedge with one Co(8)O6 octahedra, and  an edgeedge with one Co(9)O6 octahedra. In the eleventh Co site, Co(11) is bonded to one O(17), one O(18), one O(20), one O(21), one O(22), and one O(23) atom to form CoO6 octahedra that share  a cornercorner with one Ca(1)O4 tetrahedra,  a cornercorner with one Ca(6)O4 tetrahedra, corners with two equivalent Ca(4)O4 tetrahedra, corners with two equivalent Co(12)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one Co(10)O6 octahedra, edges with two equivalent Co(7)O6 octahedra, and edges with two equivalent Co(9)O6 octahedra. In the twelfth Co site, Co(12) is bonded to one O(21), one O(23), one O(24), and one O(8) atom to form CoO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Co(11)O6 octahedra, corners with two equivalent Co(7)O6 octahedra, corners with two equivalent Co(9)O6 octahedra, and corners with three equivalent Ca(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-66°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(3), one Co(1), and one Co(4) atom to form distorted OCa2Co2 trigonal pyramids that share  a cornercorner with one O(17)CaCo3 tetrahedra,  a cornercorner with one O(5)CaCo3 tetrahedra,  a cornercorner with one O(7)CaCo3 tetrahedra, corners with two equivalent O(11)CaCo3 tetrahedra,  a cornercorner with one O(3)Ca2Co2 trigonal pyramid,  a cornercorner with one O(4)Ca2Co2 trigonal pyramid,  an edgeedge with one O(3)Ca2Co2 trigonal pyramid,  an edgeedge with one O(4)Ca2Co2 trigonal pyramid, and  an edgeedge with one O(2)CaCo3 trigonal pyramid. In the second O site, O(2) is bonded to one Ca(2), one Co(1), one Co(2), and one Co(4) atom to form distorted OCaCo3 trigonal pyramids that share  a cornercorner with one O(12)CaCo3 tetrahedra,  a cornercorner with one O(6)CaCo3 tetrahedra,  a cornercorner with one O(9)CaCo3 tetrahedra, corners with two equivalent O(11)CaCo3 tetrahedra, corners with two equivalent O(5)CaCo3 tetrahedra, corners with two equivalent O(7)CaCo3 tetrahedra,  an edgeedge with one O(1)Ca2Co2 trigonal pyramid,  an edgeedge with one O(3)Ca2Co2 trigonal pyramid, and  an edgeedge with one O(4)Ca2Co2 trigonal pyramid. In the third O site, O(3) is bonded to one Ca(1), one Ca(3), one Co(1), and one Co(2) atom to form OCa2Co2 trigonal pyramids that share  a cornercorner with one O(11)CaCo3 tetrahedra,  a cornercorner with one O(17)CaCo3 tetrahedra,  a cornercorner with one O(5)CaCo3 tetrahedra, corners with two equivalent O(7)CaCo3 tetrahedra,  a cornercorner with one O(1)Ca2Co2 trigonal pyramid,  a cornercorner with one O(4)Ca2Co2 trigonal pyramid,  an edgeedge with one O(1)Ca2Co2 trigonal pyramid,  an edgeedge with one O(4)Ca2Co2 trigonal pyramid, and  an edgeedge with one O(2)CaCo3 trigonal pyramid. In the fourth O site, O(4) is bonded to one Ca(1), one Ca(3), one Co(2), and one Co(4) atom to form distorted OCa2Co2 trigonal pyramids that share  a cornercorner with one O(11)CaCo3 tetrahedra,  a cornercorner with one O(17)CaCo3 tetrahedra,  a cornercorner with one O(7)CaCo3 tetrahedra, corners with two equivalent O(5)CaCo3 tetrahedra,  a cornercorner with one O(1)Ca2Co2 trigonal pyramid,  a cornercorner with one O(3)Ca2Co2 trigonal pyramid,  an edgeedge with one O(1)Ca2Co2 trigonal pyramid,  an edgeedge with one O(3)Ca2Co2 trigonal pyramid, and  an edgeedge with one O(2)CaCo3 trigonal pyramid. In the fifth O site, O(5) is bonded to one Ca(5), one Co(2), one Co(4), and one Co(5) atom to form OCaCo3 tetrahedra that share  a cornercorner with one O(11)CaCo3 tetrahedra,  a cornercorner with one O(12)CaCo3 tetrahedra,  a cornercorner with one O(16)CaCo3 tetrahedra,  a cornercorner with one O(6)CaCo3 tetrahedra,  a cornercorner with one O(7)CaCo3 tetrahedra,  a cornercorner with one O(9)CaCo3 tetrahedra,  a cornercorner with one O(1)Ca2Co2 trigonal pyramid,  a cornercorner with one O(3)Ca2Co2 trigonal pyramid, corners with two equivalent O(4)Ca2Co2 trigonal pyramids, corners with two equivalent O(2)CaCo3 trigonal pyramids,  an edgeedge with one O(11)CaCo3 tetrahedra, and  an edgeedge with one O(7)CaCo3 tetrahedra. In the sixth O site, O(6) is bonded to one Ca(2), one Co(3), one Co(5), and one Co(8) atom to form a mixture of edge and corner-sharing OCaCo3 tetrahedra. In the seventh O site, O(7) is bonded to one Ca(5), one Co(1), one Co(2), and one Co(5) atom to form OCaCo3 tetrahedra that share  a cornercorner with one O(11)CaCo3 tetrahedra,  a cornercorner with one O(12)CaCo3 tetrahedra,  a cornercorner with one O(16)CaCo3 tetrahedra,  a cornercorner with one O(5)CaCo3 tetrahedra,  a cornercorner with one O(6)CaCo3 tetrahedra,  a cornercorner with one O(9)CaCo3 tetrahedra,  a cornercorner with one O(1)Ca2Co2 trigonal pyramid,  a cornercorner with one O(4)Ca2Co2 trigonal pyramid, corners with two equivalent O(3)Ca2Co2 trigonal pyramids, corners with two equivalent O(2)CaCo3 trigonal pyramids,  an edgeedge with one O(11)CaCo3 tetrahedra, and  an edgeedge with one O(5)CaCo3 tetrahedra. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Co(1), one Co(12), one Co(2), and one Co(4) atom. In the ninth O site, O(9) is bonded to one Ca(2), one Co(3), one Co(5), and one Co(6) atom to form a mixture of edge and corner-sharing OCaCo3 tetrahedra. In the tenth O site, O(10) is bonded to one Ca(4), one Co(3), one Co(6), and one Co(8) atom to form a mixture of distorted edge and corner-sharing OCaCo3 tetrahedra. In the eleventh O site, O(11) is bonded to one Ca(5), one Co(1), one Co(4), and one Co(5) atom to form OCaCo3 tetrahedra that share  a cornercorner with one O(12)CaCo3 tetrahedra,  a cornercorner with one O(16)CaCo3 tetrahedra,  a cornercorner with one O(5)CaCo3 tetrahedra,  a cornercorner with one O(6)CaCo3 tetrahedra,  a cornercorner with one O(7)CaCo3 tetrahedra,  a cornercorner with one O(9)CaCo3 tetrahedra,  a cornercorner with one O(3)Ca2Co2 trigonal pyramid,  a cornercorner with one O(4)Ca2Co2 trigonal pyramid, corners with two equivalent O(1)Ca2Co2 trigonal pyramids, corners with two equivalent O(2)CaCo3 trigonal pyramids,  an edgeedge with one O(5)CaCo3 tetrahedra, and  an edgeedge with one O(7)CaCo3 tetrahedra. In the twelfth O site, O(12) is bonded to one Ca(2), one Co(5), one Co(6), and one Co(8) atom to form a mixture of edge and corner-sharing OCaCo3 tetrahedra. In the thirteenth O site, O(13) is bonded to one Ca(6), one Co(10), one Co(6), and one Co(8) atom to form a mixture of distorted edge and corner-sharing OCaCo3 tetrahedra. In the fourteenth O site, O(14) is bonded to one Ca(4), one Co(10), one Co(7), and one Co(9) atom to form a mixture of edge and corner-sharing OCaCo3 tetrahedra. In the fifteenth O site, O(15) is bonded to one Ca(6), one Co(10), one Co(3), and one Co(6) atom to form a mixture of edge and corner-sharing OCaCo3 tetrahedra. In the sixteenth O site, O(16) is bonded to one Ca(5), one Co(3), one Co(6), and one Co(8) atom to form a mixture of distorted edge and corner-sharing OCaCo3 tetrahedra. In the seventeenth O site, O(17) is bonded to one Ca(1), one Co(11), one Co(7), and one Co(9) atom to form distorted OCaCo3 tetrahedra that share corners with three equivalent O(22)CaCo3 tetrahedra,  a cornercorner with one O(1)Ca2Co2 trigonal pyramid,  a cornercorner with one O(3)Ca2Co2 trigonal pyramid,  a cornercorner with one O(4)Ca2Co2 trigonal pyramid,  an edgeedge with one O(14)CaCo3 tetrahedra,  an edgeedge with one O(18)CaCo3 tetrahedra, and  an edgeedge with one O(20)CaCo3 tetrahedra. In the eighteenth O site, O(18) is bonded to one Ca(4), one Co(10), one Co(11), and one Co(7) atom to form a mixture of edge and corner-sharing OCaCo3 tetrahedra. In the nineteenth O site, O(19) is bonded to one Ca(6), one Co(10), one Co(3), and one Co(8) atom to form a mixture of distorted edge and corner-sharing OCaCo3 tetrahedra. In the twentieth O site, O(20) is bonded to one Ca(4), one Co(10), one Co(11), and one Co(9) atom to form a mixture of edge and corner-sharing OCaCo3 tetrahedra. In the twenty-first O site, O(21) is bonded in a rectangular see-saw-like geometry to one Ca(3), one Co(11), one Co(12), and one Co(9) atom. In the twenty-second O site, O(22) is bonded to one Ca(6), one Co(11), one Co(7), and one Co(9) atom to form corner-sharing OCaCo3 tetrahedra. In the twenty-third O site, O(23) is bonded in a rectangular see-saw-like geometry to one Ca(3), one Co(11), one Co(12), and one Co(7) atom. In the twenty-fourth O site, O(24) is bonded in a rectangular see-saw-like geometry to one Ca(3), one Co(12), one Co(7), and one Co(9) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.193
_cell_length_b   6.226
_cell_length_c   15.286
_cell_angle_alpha   89.099
_cell_angle_beta   89.546
_cell_angle_gamma   60.577
_symmetry_Int_Tables_number   1
_cell_volume   513.243
_cell_formula_units_Z   6
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  0.833  0.334  0.959  1.0
  Ca  Ca1  1  0.500  0.002  0.619  1.0
  Ca  Ca2  1  0.498  0.002  0.001  1.0
  Ca  Ca3  1  0.166  0.667  0.284  1.0
  Ca  Ca4  1  0.834  0.332  0.714  1.0
  Ca  Ca5  1  0.500  0.999  0.374  1.0
  Co  Co6  1  0.833  0.833  0.830  1.0
  Co  Co7  1  0.335  0.331  0.830  1.0
  Co  Co8  1  0.500  0.501  0.499  1.0
  Co  Co9  1  0.333  0.833  0.830  1.0
  Co  Co10  1  0.172  0.660  0.664  1.0
  Co  Co11  1  0.001  0.999  0.500  1.0
  Co  Co12  1  0.163  0.167  0.169  1.0
  Co  Co13  1  0.999  0.500  0.499  1.0
  Co  Co14  1  0.669  0.169  0.170  1.0
  Co  Co15  1  0.831  0.337  0.335  1.0
  Co  Co16  1  0.667  0.664  0.169  1.0
  Co  Co17  1  0.166  0.668  0.048  1.0
  O  O18  1  0.651  0.699  0.893  1.0
  O  O19  1  0.501  1.000  0.760  1.0
  O  O20  1  0.644  0.162  0.891  1.0
  O  O21  1  0.196  0.158  0.892  1.0
  O  O22  1  0.444  0.524  0.757  1.0
  O  O23  1  0.305  0.388  0.579  1.0
  O  O24  1  0.035  0.520  0.757  1.0
  O  O25  1  0.166  0.668  0.912  1.0
  O  O26  1  0.312  0.803  0.576  1.0
  O  O27  1  0.170  0.661  0.432  1.0
  O  O28  1  0.029  0.941  0.756  1.0
  O  O29  1  0.886  0.810  0.575  1.0
  O  O30  1  0.121  0.185  0.428  1.0
  O  O31  1  0.973  0.054  0.247  1.0
  O  O32  1  0.690  0.193  0.425  1.0
  O  O33  1  0.830  0.339  0.568  1.0
  O  O34  1  0.835  0.333  0.103  1.0
  O  O35  1  0.974  0.468  0.250  1.0
  O  O36  1  0.692  0.620  0.422  1.0
  O  O37  1  0.553  0.472  0.246  1.0
  O  O38  1  0.825  0.837  0.102  1.0
  O  O39  1  0.499  0.001  0.231  1.0
  O  O40  1  0.333  0.840  0.101  1.0
  O  O41  1  0.334  0.327  0.101  1.0
[/CIF]
.
The crystal structure described by CaCo2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(17), one O(3), and one O(4) atom to form CaO4 tetrahedra that share  a cornercorner with one Co(11)O6 octahedra,  a cornercorner with one Co(7)O6 octahedra,  a cornercorner with one Co(9)O6 octahedra, 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 corners with three equivalent Ca(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-74°. In the second Ca site, Ca(2) is bonded to one O(12), one O(2), one O(6), and one O(9) atom to form CaO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(6)O6 octahedra, corners with two equivalent Co(8)O6 octahedra, and corners with three equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. In the third Ca site, Ca(3) is bonded to one O(1), one O(21), one O(23), one O(24), one O(3), and one O(4) atom to form CaO6 octahedra that share corners with three equivalent Ca(1)O4 tetrahedra, corners with three equivalent Co(12)O4 tetrahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(11)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra,  an edgeedge with one Co(7)O6 octahedra, and  an edgeedge with one Co(9)O6 octahedra. In the fourth Ca site, Ca(4) is bonded to one O(10), one O(14), one O(18), and one O(20) atom to form CaO4 tetrahedra that share  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one Co(6)O6 octahedra,  a cornercorner with one Co(8)O6 octahedra, corners with two equivalent Co(11)O6 octahedra, corners with two equivalent Co(7)O6 octahedra, corners with two equivalent Co(9)O6 octahedra, and corners with three equivalent Co(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-66°. In the fifth Ca site, Ca(5) is bonded to one O(11), one O(16), one O(5), and one O(7) atom to form CaO4 tetrahedra that share  a cornercorner with one Co(3)O6 octahedra,  a cornercorner with one Co(6)O6 octahedra,  a cornercorner with one Co(8)O6 octahedra, 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 corners with three equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-64°. In the sixth Ca site, Ca(6) is bonded to one O(13), one O(15), one O(19), and one O(22) atom to form CaO4 tetrahedra that share  a cornercorner with one Co(11)O6 octahedra,  a cornercorner with one Co(7)O6 octahedra,  a cornercorner with one Co(9)O6 octahedra, corners with two equivalent Co(3)O6 octahedra, corners with two equivalent Co(6)O6 octahedra, corners with two equivalent Co(8)O6 octahedra, and corners with three equivalent Co(10)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-64°. There are twelve inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(11), one O(2), one O(3), one O(7), and one O(8) atom to form CoO6 octahedra that share  a cornercorner with one Ca(2)O4 tetrahedra,  a cornercorner with one Co(12)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Ca(5)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form CoO6 octahedra that share  a cornercorner with one Ca(2)O4 tetrahedra,  a cornercorner with one Co(12)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Ca(5)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the third Co site, Co(3) is bonded to one O(10), one O(15), one O(16), one O(19), one O(6), and one O(9) atom to form CoO6 octahedra that share  a cornercorner with one Ca(4)O4 tetrahedra,  a cornercorner with one Ca(5)O4 tetrahedra, corners with two equivalent Ca(2)O4 tetrahedra, corners with two equivalent Ca(6)O4 tetrahedra,  an edgeedge with one Co(10)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Co(6)O6 octahedra, and edges with two equivalent Co(8)O6 octahedra. In the fourth Co site, Co(4) is bonded to one O(1), one O(11), one O(2), one O(4), one O(5), and one O(8) atom to form CoO6 octahedra that share  a cornercorner with one Ca(2)O4 tetrahedra,  a cornercorner with one Co(12)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Ca(5)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. In the fifth Co site, Co(5) is bonded to one O(11), one O(12), one O(5), one O(6), one O(7), and one O(9) atom to form CoO6 octahedra that share corners with three equivalent Ca(2)O4 tetrahedra, corners with three equivalent Ca(5)O4 tetrahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra,  an edgeedge with one Co(6)O6 octahedra, and  an edgeedge with one Co(8)O6 octahedra. In the sixth Co site, Co(6) is bonded to one O(10), one O(12), one O(13), one O(15), one O(16), and one O(9) atom to form CoO6 octahedra that share  a cornercorner with one Ca(4)O4 tetrahedra,  a cornercorner with one Ca(5)O4 tetrahedra, corners with two equivalent Ca(2)O4 tetrahedra, corners with two equivalent Ca(6)O4 tetrahedra,  an edgeedge with one Co(10)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(8)O6 octahedra. In the seventh Co site, Co(7) is bonded to one O(14), one O(17), one O(18), one O(22), one O(23), and one O(24) atom to form CoO6 octahedra that share  a cornercorner with one Ca(1)O4 tetrahedra,  a cornercorner with one Ca(6)O4 tetrahedra, corners with two equivalent Ca(4)O4 tetrahedra, corners with two equivalent Co(12)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one Co(10)O6 octahedra, edges with two equivalent Co(11)O6 octahedra, and edges with two equivalent Co(9)O6 octahedra. In the eighth Co site, Co(8) is bonded to one O(10), one O(12), one O(13), one O(16), one O(19), and one O(6) atom to form CoO6 octahedra that share  a cornercorner with one Ca(4)O4 tetrahedra,  a cornercorner with one Ca(5)O4 tetrahedra, corners with two equivalent Ca(2)O4 tetrahedra, corners with two equivalent Ca(6)O4 tetrahedra,  an edgeedge with one Co(10)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. In the ninth Co site, Co(9) is bonded to one O(14), one O(17), one O(20), one O(21), one O(22), and one O(24) atom to form CoO6 octahedra that share  a cornercorner with one Ca(1)O4 tetrahedra,  a cornercorner with one Ca(6)O4 tetrahedra, corners with two equivalent Ca(4)O4 tetrahedra, corners with two equivalent Co(12)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one Co(10)O6 octahedra, edges with two equivalent Co(11)O6 octahedra, and edges with two equivalent Co(7)O6 octahedra. In the tenth Co site, Co(10) is bonded to one O(13), one O(14), one O(15), one O(18), one O(19), and one O(20) atom to form CoO6 octahedra that share corners with three equivalent Ca(4)O4 tetrahedra, corners with three equivalent Ca(6)O4 tetrahedra,  an edgeedge with one Co(11)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Co(6)O6 octahedra,  an edgeedge with one Co(7)O6 octahedra,  an edgeedge with one Co(8)O6 octahedra, and  an edgeedge with one Co(9)O6 octahedra. In the eleventh Co site, Co(11) is bonded to one O(17), one O(18), one O(20), one O(21), one O(22), and one O(23) atom to form CoO6 octahedra that share  a cornercorner with one Ca(1)O4 tetrahedra,  a cornercorner with one Ca(6)O4 tetrahedra, corners with two equivalent Ca(4)O4 tetrahedra, corners with two equivalent Co(12)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one Co(10)O6 octahedra, edges with two equivalent Co(7)O6 octahedra, and edges with two equivalent Co(9)O6 octahedra. In the twelfth Co site, Co(12) is bonded to one O(21), one O(23), one O(24), and one O(8) atom to form CoO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Co(11)O6 octahedra, corners with two equivalent Co(7)O6 octahedra, corners with two equivalent Co(9)O6 octahedra, and corners with three equivalent Ca(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-66°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(3), one Co(1), and one Co(4) atom to form distorted OCa2Co2 trigonal pyramids that share  a cornercorner with one O(17)CaCo3 tetrahedra,  a cornercorner with one O(5)CaCo3 tetrahedra,  a cornercorner with one O(7)CaCo3 tetrahedra, corners with two equivalent O(11)CaCo3 tetrahedra,  a cornercorner with one O(3)Ca2Co2 trigonal pyramid,  a cornercorner with one O(4)Ca2Co2 trigonal pyramid,  an edgeedge with one O(3)Ca2Co2 trigonal pyramid,  an edgeedge with one O(4)Ca2Co2 trigonal pyramid, and  an edgeedge with one O(2)CaCo3 trigonal pyramid. In the second O site, O(2) is bonded to one Ca(2), one Co(1), one Co(2), and one Co(4) atom to form distorted OCaCo3 trigonal pyramids that share  a cornercorner with one O(12)CaCo3 tetrahedra,  a cornercorner with one O(6)CaCo3 tetrahedra,  a cornercorner with one O(9)CaCo3 tetrahedra, corners with two equivalent O(11)CaCo3 tetrahedra, corners with two equivalent O(5)CaCo3 tetrahedra, corners with two equivalent O(7)CaCo3 tetrahedra,  an edgeedge with one O(1)Ca2Co2 trigonal pyramid,  an edgeedge with one O(3)Ca2Co2 trigonal pyramid, and  an edgeedge with one O(4)Ca2Co2 trigonal pyramid. In the third O site, O(3) is bonded to one Ca(1), one Ca(3), one Co(1), and one Co(2) atom to form OCa2Co2 trigonal pyramids that share  a cornercorner with one O(11)CaCo3 tetrahedra,  a cornercorner with one O(17)CaCo3 tetrahedra,  a cornercorner with one O(5)CaCo3 tetrahedra, corners with two equivalent O(7)CaCo3 tetrahedra,  a cornercorner with one O(1)Ca2Co2 trigonal pyramid,  a cornercorner with one O(4)Ca2Co2 trigonal pyramid,  an edgeedge with one O(1)Ca2Co2 trigonal pyramid,  an edgeedge with one O(4)Ca2Co2 trigonal pyramid, and  an edgeedge with one O(2)CaCo3 trigonal pyramid. In the fourth O site, O(4) is bonded to one Ca(1), one Ca(3), one Co(2), and one Co(4) atom to form distorted OCa2Co2 trigonal pyramids that share  a cornercorner with one O(11)CaCo3 tetrahedra,  a cornercorner with one O(17)CaCo3 tetrahedra,  a cornercorner with one O(7)CaCo3 tetrahedra, corners with two equivalent O(5)CaCo3 tetrahedra,  a cornercorner with one O(1)Ca2Co2 trigonal pyramid,  a cornercorner with one O(3)Ca2Co2 trigonal pyramid,  an edgeedge with one O(1)Ca2Co2 trigonal pyramid,  an edgeedge with one O(3)Ca2Co2 trigonal pyramid, and  an edgeedge with one O(2)CaCo3 trigonal pyramid. In the fifth O site, O(5) is bonded to one Ca(5), one Co(2), one Co(4), and one Co(5) atom to form OCaCo3 tetrahedra that share  a cornercorner with one O(11)CaCo3 tetrahedra,  a cornercorner with one O(12)CaCo3 tetrahedra,  a cornercorner with one O(16)CaCo3 tetrahedra,  a cornercorner with one O(6)CaCo3 tetrahedra,  a cornercorner with one O(7)CaCo3 tetrahedra,  a cornercorner with one O(9)CaCo3 tetrahedra,  a cornercorner with one O(1)Ca2Co2 trigonal pyramid,  a cornercorner with one O(3)Ca2Co2 trigonal pyramid, corners with two equivalent O(4)Ca2Co2 trigonal pyramids, corners with two equivalent O(2)CaCo3 trigonal pyramids,  an edgeedge with one O(11)CaCo3 tetrahedra, and  an edgeedge with one O(7)CaCo3 tetrahedra. In the sixth O site, O(6) is bonded to one Ca(2), one Co(3), one Co(5), and one Co(8) atom to form a mixture of edge and corner-sharing OCaCo3 tetrahedra. In the seventh O site, O(7) is bonded to one Ca(5), one Co(1), one Co(2), and one Co(5) atom to form OCaCo3 tetrahedra that share  a cornercorner with one O(11)CaCo3 tetrahedra,  a cornercorner with one O(12)CaCo3 tetrahedra,  a cornercorner with one O(16)CaCo3 tetrahedra,  a cornercorner with one O(5)CaCo3 tetrahedra,  a cornercorner with one O(6)CaCo3 tetrahedra,  a cornercorner with one O(9)CaCo3 tetrahedra,  a cornercorner with one O(1)Ca2Co2 trigonal pyramid,  a cornercorner with one O(4)Ca2Co2 trigonal pyramid, corners with two equivalent O(3)Ca2Co2 trigonal pyramids, corners with two equivalent O(2)CaCo3 trigonal pyramids,  an edgeedge with one O(11)CaCo3 tetrahedra, and  an edgeedge with one O(5)CaCo3 tetrahedra. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Co(1), one Co(12), one Co(2), and one Co(4) atom. In the ninth O site, O(9) is bonded to one Ca(2), one Co(3), one Co(5), and one Co(6) atom to form a mixture of edge and corner-sharing OCaCo3 tetrahedra. In the tenth O site, O(10) is bonded to one Ca(4), one Co(3), one Co(6), and one Co(8) atom to form a mixture of distorted edge and corner-sharing OCaCo3 tetrahedra. In the eleventh O site, O(11) is bonded to one Ca(5), one Co(1), one Co(4), and one Co(5) atom to form OCaCo3 tetrahedra that share  a cornercorner with one O(12)CaCo3 tetrahedra,  a cornercorner with one O(16)CaCo3 tetrahedra,  a cornercorner with one O(5)CaCo3 tetrahedra,  a cornercorner with one O(6)CaCo3 tetrahedra,  a cornercorner with one O(7)CaCo3 tetrahedra,  a cornercorner with one O(9)CaCo3 tetrahedra,  a cornercorner with one O(3)Ca2Co2 trigonal pyramid,  a cornercorner with one O(4)Ca2Co2 trigonal pyramid, corners with two equivalent O(1)Ca2Co2 trigonal pyramids, corners with two equivalent O(2)CaCo3 trigonal pyramids,  an edgeedge with one O(5)CaCo3 tetrahedra, and  an edgeedge with one O(7)CaCo3 tetrahedra. In the twelfth O site, O(12) is bonded to one Ca(2), one Co(5), one Co(6), and one Co(8) atom to form a mixture of edge and corner-sharing OCaCo3 tetrahedra. In the thirteenth O site, O(13) is bonded to one Ca(6), one Co(10), one Co(6), and one Co(8) atom to form a mixture of distorted edge and corner-sharing OCaCo3 tetrahedra. In the fourteenth O site, O(14) is bonded to one Ca(4), one Co(10), one Co(7), and one Co(9) atom to form a mixture of edge and corner-sharing OCaCo3 tetrahedra. In the fifteenth O site, O(15) is bonded to one Ca(6), one Co(10), one Co(3), and one Co(6) atom to form a mixture of edge and corner-sharing OCaCo3 tetrahedra. In the sixteenth O site, O(16) is bonded to one Ca(5), one Co(3), one Co(6), and one Co(8) atom to form a mixture of distorted edge and corner-sharing OCaCo3 tetrahedra. In the seventeenth O site, O(17) is bonded to one Ca(1), one Co(11), one Co(7), and one Co(9) atom to form distorted OCaCo3 tetrahedra that share corners with three equivalent O(22)CaCo3 tetrahedra,  a cornercorner with one O(1)Ca2Co2 trigonal pyramid,  a cornercorner with one O(3)Ca2Co2 trigonal pyramid,  a cornercorner with one O(4)Ca2Co2 trigonal pyramid,  an edgeedge with one O(14)CaCo3 tetrahedra,  an edgeedge with one O(18)CaCo3 tetrahedra, and  an edgeedge with one O(20)CaCo3 tetrahedra. In the eighteenth O site, O(18) is bonded to one Ca(4), one Co(10), one Co(11), and one Co(7) atom to form a mixture of edge and corner-sharing OCaCo3 tetrahedra. In the nineteenth O site, O(19) is bonded to one Ca(6), one Co(10), one Co(3), and one Co(8) atom to form a mixture of distorted edge and corner-sharing OCaCo3 tetrahedra. In the twentieth O site, O(20) is bonded to one Ca(4), one Co(10), one Co(11), and one Co(9) atom to form a mixture of edge and corner-sharing OCaCo3 tetrahedra. In the twenty-first O site, O(21) is bonded in a rectangular see-saw-like geometry to one Ca(3), one Co(11), one Co(12), and one Co(9) atom. In the twenty-second O site, O(22) is bonded to one Ca(6), one Co(11), one Co(7), and one Co(9) atom to form corner-sharing OCaCo3 tetrahedra. In the twenty-third O site, O(23) is bonded in a rectangular see-saw-like geometry to one Ca(3), one Co(11), one Co(12), and one Co(7) atom. In the twenty-fourth O site, O(24) is bonded in a rectangular see-saw-like geometry to one Ca(3), one Co(12), one Co(7), and one Co(9) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.193
_cell_length_b   6.226
_cell_length_c   15.286
_cell_angle_alpha   89.099
_cell_angle_beta   89.546
_cell_angle_gamma   60.577
_symmetry_Int_Tables_number   1
_cell_volume   513.243
_cell_formula_units_Z   6
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  0.833  0.334  0.959  1.0
  Ca  Ca1  1  0.500  0.002  0.619  1.0
  Ca  Ca2  1  0.498  0.002  0.001  1.0
  Ca  Ca3  1  0.166  0.667  0.284  1.0
  Ca  Ca4  1  0.834  0.332  0.714  1.0
  Ca  Ca5  1  0.500  0.999  0.374  1.0
  Co  Co6  1  0.833  0.833  0.830  1.0
  Co  Co7  1  0.335  0.331  0.830  1.0
  Co  Co8  1  0.500  0.501  0.499  1.0
  Co  Co9  1  0.333  0.833  0.830  1.0
  Co  Co10  1  0.172  0.660  0.664  1.0
  Co  Co11  1  0.001  0.999  0.500  1.0
  Co  Co12  1  0.163  0.167  0.169  1.0
  Co  Co13  1  0.999  0.500  0.499  1.0
  Co  Co14  1  0.669  0.169  0.170  1.0
  Co  Co15  1  0.831  0.337  0.335  1.0
  Co  Co16  1  0.667  0.664  0.169  1.0
  Co  Co17  1  0.166  0.668  0.048  1.0
  O  O18  1  0.651  0.699  0.893  1.0
  O  O19  1  0.501  1.000  0.760  1.0
  O  O20  1  0.644  0.162  0.891  1.0
  O  O21  1  0.196  0.158  0.892  1.0
  O  O22  1  0.444  0.524  0.757  1.0
  O  O23  1  0.305  0.388  0.579  1.0
  O  O24  1  0.035  0.520  0.757  1.0
  O  O25  1  0.166  0.668  0.912  1.0
  O  O26  1  0.312  0.803  0.576  1.0
  O  O27  1  0.170  0.661  0.432  1.0
  O  O28  1  0.029  0.941  0.756  1.0
  O  O29  1  0.886  0.810  0.575  1.0
  O  O30  1  0.121  0.185  0.428  1.0
  O  O31  1  0.973  0.054  0.247  1.0
  O  O32  1  0.690  0.193  0.425  1.0
  O  O33  1  0.830  0.339  0.568  1.0
  O  O34  1  0.835  0.333  0.103  1.0
  O  O35  1  0.974  0.468  0.250  1.0
  O  O36  1  0.692  0.620  0.422  1.0
  O  O37  1  0.553  0.472  0.246  1.0
  O  O38  1  0.825  0.837  0.102  1.0
  O  O39  1  0.499  0.001  0.231  1.0
  O  O40  1  0.333  0.840  0.101  1.0
  O  O41  1  0.334  0.327  0.101  1.0
[/CIF]
.