The compound described by Ca2Nb2CoO8 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(4), and four equivalent O(3) atoms. Nb(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form edge-sharing CoO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), two equivalent Nb(1), and one Co(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded to three equivalent Ca(1) and one Nb(1) atom to form a mixture of distorted corner and edge-sharing OCa3Nb trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2Nb2CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.024
_cell_length_b   10.024
_cell_length_c   5.477
_cell_angle_alpha   88.643
_cell_angle_beta   88.643
_cell_angle_gamma   37.052
_symmetry_Int_Tables_number   1
_cell_volume   331.470
_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  0.887  0.530  0.256  1.0
  Ca  Ca1  1  0.470  0.113  0.244  1.0
  Ca  Ca2  1  0.113  0.470  0.744  1.0
  Ca  Ca3  1  0.530  0.887  0.756  1.0
  Nb  Nb4  1  0.043  0.736  0.250  1.0
  Nb  Nb5  1  0.264  0.957  0.250  1.0
  Nb  Nb6  1  0.957  0.264  0.750  1.0
  Nb  Nb7  1  0.736  0.043  0.750  1.0
  Co  Co8  1  0.643  0.357  0.250  1.0
  Co  Co9  1  0.357  0.643  0.750  1.0
  O  O10  1  0.057  0.805  0.587  1.0
  O  O11  1  0.195  0.943  0.913  1.0
  O  O12  1  0.943  0.195  0.413  1.0
  O  O13  1  0.805  0.057  0.087  1.0
  O  O14  1  0.299  0.587  0.079  1.0
  O  O15  1  0.413  0.701  0.421  1.0
  O  O16  1  0.701  0.413  0.921  1.0
  O  O17  1  0.587  0.299  0.579  1.0
  O  O18  1  0.880  0.755  0.000  1.0
  O  O19  1  0.245  0.120  0.500  1.0
  O  O20  1  0.467  0.165  0.844  1.0
  O  O21  1  0.835  0.533  0.656  1.0
  O  O22  1  0.533  0.835  0.156  1.0
  O  O23  1  0.165  0.467  0.344  1.0
  O  O24  1  0.755  0.880  0.500  1.0
  O  O25  1  0.120  0.245  1.000  1.0
[/CIF]
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The compound described by Ca2Nb2CoO8 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(4), and four equivalent O(3) atoms. Nb(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms. Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form edge-sharing CoO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), two equivalent Nb(1), and one Co(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded to three equivalent Ca(1) and one Nb(1) atom to form a mixture of distorted corner and edge-sharing OCa3Nb trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2Nb2CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.024
_cell_length_b   10.024
_cell_length_c   5.477
_cell_angle_alpha   88.643
_cell_angle_beta   88.643
_cell_angle_gamma   37.052
_symmetry_Int_Tables_number   1
_cell_volume   331.470
_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  0.887  0.530  0.256  1.0
  Ca  Ca1  1  0.470  0.113  0.244  1.0
  Ca  Ca2  1  0.113  0.470  0.744  1.0
  Ca  Ca3  1  0.530  0.887  0.756  1.0
  Nb  Nb4  1  0.043  0.736  0.250  1.0
  Nb  Nb5  1  0.264  0.957  0.250  1.0
  Nb  Nb6  1  0.957  0.264  0.750  1.0
  Nb  Nb7  1  0.736  0.043  0.750  1.0
  Co  Co8  1  0.643  0.357  0.250  1.0
  Co  Co9  1  0.357  0.643  0.750  1.0
  O  O10  1  0.057  0.805  0.587  1.0
  O  O11  1  0.195  0.943  0.913  1.0
  O  O12  1  0.943  0.195  0.413  1.0
  O  O13  1  0.805  0.057  0.087  1.0
  O  O14  1  0.299  0.587  0.079  1.0
  O  O15  1  0.413  0.701  0.421  1.0
  O  O16  1  0.701  0.413  0.921  1.0
  O  O17  1  0.587  0.299  0.579  1.0
  O  O18  1  0.880  0.755  0.000  1.0
  O  O19  1  0.245  0.120  0.500  1.0
  O  O20  1  0.467  0.165  0.844  1.0
  O  O21  1  0.835  0.533  0.656  1.0
  O  O22  1  0.533  0.835  0.156  1.0
  O  O23  1  0.165  0.467  0.344  1.0
  O  O24  1  0.755  0.880  0.500  1.0
  O  O25  1  0.120  0.245  1.000  1.0
[/CIF]
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