The material described by ScCoO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. Sc(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. 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 corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 42-46°. 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 corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 42-46°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sc(1), one Co(1), and one Co(2) atom to form distorted corner-sharing OSc2Co2 trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Sc(1), one Co(1), and one Co(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Sc(1), one Co(1), and one Co(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.012
_cell_length_b   5.410
_cell_length_c   7.656
_cell_angle_alpha   90.002
_cell_angle_beta   89.734
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   207.544
_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
  Sc  Sc0  1  0.024  0.924  0.752  1.0
  Sc  Sc1  1  0.477  0.424  0.748  1.0
  Sc  Sc2  1  0.523  0.576  0.252  1.0
  Sc  Sc3  1  0.976  0.076  0.248  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  1.000  0.500  0.000  1.0
  Co  Co7  1  0.500  1.000  0.500  1.0
  O  O8  1  0.145  0.436  0.250  1.0
  O  O9  1  0.355  0.936  0.250  1.0
  O  O10  1  0.645  0.064  0.750  1.0
  O  O11  1  0.855  0.564  0.750  1.0
  O  O12  1  0.196  0.183  0.574  1.0
  O  O13  1  0.194  0.182  0.930  1.0
  O  O14  1  0.304  0.683  0.926  1.0
  O  O15  1  0.306  0.682  0.570  1.0
  O  O16  1  0.694  0.318  0.430  1.0
  O  O17  1  0.696  0.317  0.074  1.0
  O  O18  1  0.806  0.818  0.070  1.0
  O  O19  1  0.804  0.817  0.426  1.0
[/CIF]
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The material described by ScCoO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. Sc(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. 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 corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 42-46°. 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 corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 42-46°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sc(1), one Co(1), and one Co(2) atom to form distorted corner-sharing OSc2Co2 trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Sc(1), one Co(1), and one Co(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Sc(1), one Co(1), and one Co(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.012
_cell_length_b   5.410
_cell_length_c   7.656
_cell_angle_alpha   90.002
_cell_angle_beta   89.734
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   207.544
_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
  Sc  Sc0  1  0.024  0.924  0.752  1.0
  Sc  Sc1  1  0.477  0.424  0.748  1.0
  Sc  Sc2  1  0.523  0.576  0.252  1.0
  Sc  Sc3  1  0.976  0.076  0.248  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  1.000  0.500  0.000  1.0
  Co  Co7  1  0.500  1.000  0.500  1.0
  O  O8  1  0.145  0.436  0.250  1.0
  O  O9  1  0.355  0.936  0.250  1.0
  O  O10  1  0.645  0.064  0.750  1.0
  O  O11  1  0.855  0.564  0.750  1.0
  O  O12  1  0.196  0.183  0.574  1.0
  O  O13  1  0.194  0.182  0.930  1.0
  O  O14  1  0.304  0.683  0.926  1.0
  O  O15  1  0.306  0.682  0.570  1.0
  O  O16  1  0.694  0.318  0.430  1.0
  O  O17  1  0.696  0.317  0.074  1.0
  O  O18  1  0.806  0.818  0.070  1.0
  O  O19  1  0.804  0.817  0.426  1.0
[/CIF]
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