The compound described by Ca3Co2O7 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic Cc space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(6), and two equivalent O(7) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(4), and four equivalent O(2) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one O(2), one O(7), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 24-26°. In the second Co site, Co(2) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(7) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(3), four equivalent Ca(2), and one Co(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(3), and one Co(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), and two equivalent Co(1) atoms. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(3), and two equivalent Co(2) atoms. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), and two equivalent Co(1) atoms. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(1), and two equivalent Co(2) atoms. is represented by the CIF file [CIF]
data_Ca3Co2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.295
_cell_length_b   10.007
_cell_length_c   5.406
_cell_angle_alpha   90.087
_cell_angle_beta   89.843
_cell_angle_gamma   105.291
_symmetry_Int_Tables_number   1
_cell_volume   276.267
_cell_formula_units_Z   2
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  0.759  0.004  0.699  1.0
  Ca  Ca1  1  0.245  0.004  0.199  1.0
  Ca  Ca2  1  0.571  0.625  0.791  1.0
  Ca  Ca3  1  0.428  0.370  0.293  1.0
  Ca  Ca4  1  0.942  0.370  0.793  1.0
  Ca  Ca5  1  0.055  0.625  0.291  1.0
  Co  Co6  1  0.652  0.805  0.249  1.0
  Co  Co7  1  0.846  0.195  0.248  1.0
  Co  Co8  1  0.349  0.195  0.748  1.0
  Co  Co9  1  0.153  0.805  0.749  1.0
  O  O10  1  0.331  0.005  0.767  1.0
  O  O11  1  0.674  0.004  0.267  1.0
  O  O12  1  0.002  0.605  0.744  1.0
  O  O13  1  0.995  0.389  0.241  1.0
  O  O14  1  0.603  0.605  0.245  1.0
  O  O15  1  0.394  0.389  0.742  1.0
  O  O16  1  0.368  0.780  0.058  1.0
  O  O17  1  0.653  0.226  0.538  1.0
  O  O18  1  0.412  0.780  0.559  1.0
  O  O19  1  0.572  0.226  0.038  1.0
  O  O20  1  0.891  0.832  0.932  1.0
  O  O21  1  0.125  0.165  0.459  1.0
  O  O22  1  0.039  0.165  0.959  1.0
  O  O23  1  0.942  0.832  0.432  1.0
[/CIF]
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The compound described by Ca3Co2O7 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic Cc space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(6), and two equivalent O(7) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(4), and four equivalent O(2) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one O(2), one O(7), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 24-26°. In the second Co site, Co(2) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(7) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(3), four equivalent Ca(2), and one Co(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(3), and one Co(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), and two equivalent Co(1) atoms. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(3), and two equivalent Co(2) atoms. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), and two equivalent Co(1) atoms. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(3), two equivalent Ca(1), and two equivalent Co(2) atoms. is represented by the CIF file [CIF]
data_Ca3Co2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.295
_cell_length_b   10.007
_cell_length_c   5.406
_cell_angle_alpha   90.087
_cell_angle_beta   89.843
_cell_angle_gamma   105.291
_symmetry_Int_Tables_number   1
_cell_volume   276.267
_cell_formula_units_Z   2
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  0.759  0.004  0.699  1.0
  Ca  Ca1  1  0.245  0.004  0.199  1.0
  Ca  Ca2  1  0.571  0.625  0.791  1.0
  Ca  Ca3  1  0.428  0.370  0.293  1.0
  Ca  Ca4  1  0.942  0.370  0.793  1.0
  Ca  Ca5  1  0.055  0.625  0.291  1.0
  Co  Co6  1  0.652  0.805  0.249  1.0
  Co  Co7  1  0.846  0.195  0.248  1.0
  Co  Co8  1  0.349  0.195  0.748  1.0
  Co  Co9  1  0.153  0.805  0.749  1.0
  O  O10  1  0.331  0.005  0.767  1.0
  O  O11  1  0.674  0.004  0.267  1.0
  O  O12  1  0.002  0.605  0.744  1.0
  O  O13  1  0.995  0.389  0.241  1.0
  O  O14  1  0.603  0.605  0.245  1.0
  O  O15  1  0.394  0.389  0.742  1.0
  O  O16  1  0.368  0.780  0.058  1.0
  O  O17  1  0.653  0.226  0.538  1.0
  O  O18  1  0.412  0.780  0.559  1.0
  O  O19  1  0.572  0.226  0.038  1.0
  O  O20  1  0.891  0.832  0.932  1.0
  O  O21  1  0.125  0.165  0.459  1.0
  O  O22  1  0.039  0.165  0.959  1.0
  O  O23  1  0.942  0.832  0.432  1.0
[/CIF]
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