The material described by Ca3ScCoO6 crystallizes in the trigonal R-3c space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Sc(1) is bonded to six equivalent O(1) atoms to form distorted ScO6 pentagonal pyramids that share faces with two equivalent Co(1)O6 octahedra. Co(1) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share faces with two equivalent Sc(1)O6 pentagonal pyramids. O(1) is bonded to four equivalent Ca(1), one Sc(1), and one Co(1) atom to form a mixture of distorted edge, face, and corner-sharing OCa4ScCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°. is represented by the CIF card [CIF]
data_Ca3ScCoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.396
_cell_length_b   6.396
_cell_length_c   6.396
_cell_angle_alpha   92.466
_cell_angle_beta   92.466
_cell_angle_gamma   92.466
_symmetry_Int_Tables_number   1
_cell_volume   260.953
_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  0.382  0.750  0.118  1.0
  Ca  Ca1  1  0.750  0.118  0.382  1.0
  Ca  Ca2  1  0.118  0.382  0.750  1.0
  Ca  Ca3  1  0.882  0.618  0.250  1.0
  Ca  Ca4  1  0.250  0.882  0.618  1.0
  Ca  Ca5  1  0.618  0.250  0.882  1.0
  Sc  Sc6  1  0.250  0.250  0.250  1.0
  Sc  Sc7  1  0.750  0.750  0.750  1.0
  Co  Co8  1  0.500  0.500  0.500  1.0
  Co  Co9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.088  0.958  0.290  1.0
  O  O11  1  0.912  0.042  0.710  1.0
  O  O12  1  0.710  0.912  0.042  1.0
  O  O13  1  0.958  0.290  0.088  1.0
  O  O14  1  0.210  0.542  0.412  1.0
  O  O15  1  0.042  0.710  0.912  1.0
  O  O16  1  0.458  0.588  0.790  1.0
  O  O17  1  0.412  0.210  0.542  1.0
  O  O18  1  0.542  0.412  0.210  1.0
  O  O19  1  0.790  0.458  0.588  1.0
  O  O20  1  0.290  0.088  0.958  1.0
  O  O21  1  0.588  0.790  0.458  1.0
[/CIF]
.
The material described by Ca3ScCoO6 crystallizes in the trigonal R-3c space group. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Sc(1) is bonded to six equivalent O(1) atoms to form distorted ScO6 pentagonal pyramids that share faces with two equivalent Co(1)O6 octahedra. Co(1) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share faces with two equivalent Sc(1)O6 pentagonal pyramids. O(1) is bonded to four equivalent Ca(1), one Sc(1), and one Co(1) atom to form a mixture of distorted edge, face, and corner-sharing OCa4ScCo octahedra. The corner-sharing octahedral tilt angles range from 0-65°. is represented by the CIF card [CIF]
data_Ca3ScCoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.396
_cell_length_b   6.396
_cell_length_c   6.396
_cell_angle_alpha   92.466
_cell_angle_beta   92.466
_cell_angle_gamma   92.466
_symmetry_Int_Tables_number   1
_cell_volume   260.953
_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  0.382  0.750  0.118  1.0
  Ca  Ca1  1  0.750  0.118  0.382  1.0
  Ca  Ca2  1  0.118  0.382  0.750  1.0
  Ca  Ca3  1  0.882  0.618  0.250  1.0
  Ca  Ca4  1  0.250  0.882  0.618  1.0
  Ca  Ca5  1  0.618  0.250  0.882  1.0
  Sc  Sc6  1  0.250  0.250  0.250  1.0
  Sc  Sc7  1  0.750  0.750  0.750  1.0
  Co  Co8  1  0.500  0.500  0.500  1.0
  Co  Co9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.088  0.958  0.290  1.0
  O  O11  1  0.912  0.042  0.710  1.0
  O  O12  1  0.710  0.912  0.042  1.0
  O  O13  1  0.958  0.290  0.088  1.0
  O  O14  1  0.210  0.542  0.412  1.0
  O  O15  1  0.042  0.710  0.912  1.0
  O  O16  1  0.458  0.588  0.790  1.0
  O  O17  1  0.412  0.210  0.542  1.0
  O  O18  1  0.542  0.412  0.210  1.0
  O  O19  1  0.790  0.458  0.588  1.0
  O  O20  1  0.290  0.088  0.958  1.0
  O  O21  1  0.588  0.790  0.458  1.0
[/CIF]
.