The structure described by ZrO2(CoO) is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted ZrO6 pentagonal pyramids that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Zr(1)O6 pentagonal pyramids, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Zr(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 53-76°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Co(2)O6 octahedra, corners with four equivalent Zr(1)O6 pentagonal pyramids, and edges with four equivalent Zr(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 49-50°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, corners with four equivalent Zr(1)O6 pentagonal pyramids, and edges with four equivalent Zr(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 49-50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Zr(1), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded to two equivalent Zr(1), one Co(1), and one Co(2) atom to form a mixture of edge and corner-sharing OZr2Co2 trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Zr(1), one Co(1), and one Co(2) atom to form a mixture of edge and corner-sharing OZr2Co2 trigonal pyramids. is represented by the CIF file [CIF]
data_ZrCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.034
_cell_length_b   5.414
_cell_length_c   8.396
_cell_angle_alpha   89.998
_cell_angle_beta   89.954
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   228.824
_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
  Zr  Zr0  1  0.043  0.931  0.750  1.0
  Zr  Zr1  1  0.457  0.431  0.750  1.0
  Zr  Zr2  1  0.543  0.569  0.250  1.0
  Zr  Zr3  1  0.957  0.069  0.250  1.0
  Co  Co4  1  0.000  0.500  0.500  1.0
  Co  Co5  1  0.500  0.000  0.000  1.0
  Co  Co6  1  0.000  0.500  0.000  1.0
  Co  Co7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.169  0.414  0.249  1.0
  O  O9  1  0.331  0.914  0.251  1.0
  O  O10  1  0.669  0.086  0.749  1.0
  O  O11  1  0.831  0.586  0.751  1.0
  O  O12  1  0.195  0.200  0.591  1.0
  O  O13  1  0.196  0.199  0.909  1.0
  O  O14  1  0.305  0.700  0.909  1.0
  O  O15  1  0.304  0.699  0.591  1.0
  O  O16  1  0.696  0.301  0.409  1.0
  O  O17  1  0.695  0.300  0.091  1.0
  O  O18  1  0.804  0.801  0.091  1.0
  O  O19  1  0.805  0.800  0.409  1.0
[/CIF]
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The structure described by ZrO2(CoO) is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted ZrO6 pentagonal pyramids that share corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with two equivalent Zr(1)O6 pentagonal pyramids, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Zr(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 53-76°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Co(2)O6 octahedra, corners with four equivalent Zr(1)O6 pentagonal pyramids, and edges with four equivalent Zr(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 49-50°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, corners with four equivalent Zr(1)O6 pentagonal pyramids, and edges with four equivalent Zr(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 49-50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Zr(1), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded to two equivalent Zr(1), one Co(1), and one Co(2) atom to form a mixture of edge and corner-sharing OZr2Co2 trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Zr(1), one Co(1), and one Co(2) atom to form a mixture of edge and corner-sharing OZr2Co2 trigonal pyramids. is represented by the CIF file [CIF]
data_ZrCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.034
_cell_length_b   5.414
_cell_length_c   8.396
_cell_angle_alpha   89.998
_cell_angle_beta   89.954
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   228.824
_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
  Zr  Zr0  1  0.043  0.931  0.750  1.0
  Zr  Zr1  1  0.457  0.431  0.750  1.0
  Zr  Zr2  1  0.543  0.569  0.250  1.0
  Zr  Zr3  1  0.957  0.069  0.250  1.0
  Co  Co4  1  0.000  0.500  0.500  1.0
  Co  Co5  1  0.500  0.000  0.000  1.0
  Co  Co6  1  0.000  0.500  0.000  1.0
  Co  Co7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.169  0.414  0.249  1.0
  O  O9  1  0.331  0.914  0.251  1.0
  O  O10  1  0.669  0.086  0.749  1.0
  O  O11  1  0.831  0.586  0.751  1.0
  O  O12  1  0.195  0.200  0.591  1.0
  O  O13  1  0.196  0.199  0.909  1.0
  O  O14  1  0.305  0.700  0.909  1.0
  O  O15  1  0.304  0.699  0.591  1.0
  O  O16  1  0.696  0.301  0.409  1.0
  O  O17  1  0.695  0.300  0.091  1.0
  O  O18  1  0.804  0.801  0.091  1.0
  O  O19  1  0.805  0.800  0.409  1.0
[/CIF]
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