The crystal structure described by CaSbO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(2), and four equivalent O(1) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(1), and four equivalent O(2) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles range from 35-41°. In the second Sb site, Sb(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles range from 35-39°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Sb(1), and one Sb(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Sb(1), and one Sb(2) atom. In the third O site, O(3) is bonded to one Ca(1), one Ca(2), and two equivalent Sb(2) atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the fourth O site, O(4) is bonded to one Ca(1), one Ca(2), and two equivalent Sb(1) atoms to form distorted corner-sharing OCa2Sb2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.156
_cell_length_b   5.724
_cell_length_c   5.925
_cell_angle_alpha   89.749
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   276.596
_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
  Ca  Ca0  1  0.250  0.485  0.442  1.0
  Ca  Ca1  1  0.750  0.515  0.558  1.0
  Ca  Ca2  1  0.250  0.005  0.949  1.0
  Ca  Ca3  1  0.750  0.995  0.051  1.0
  Sb  Sb4  1  0.500  0.500  0.000  1.0
  Sb  Sb5  1  0.000  0.500  0.000  1.0
  Sb  Sb6  1  0.500  0.000  0.500  1.0
  Sb  Sb7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.558  0.712  0.323  1.0
  O  O9  1  0.943  0.829  0.787  1.0
  O  O10  1  0.058  0.288  0.677  1.0
  O  O11  1  0.443  0.171  0.213  1.0
  O  O12  1  0.557  0.829  0.787  1.0
  O  O13  1  0.057  0.171  0.213  1.0
  O  O14  1  0.750  0.116  0.450  1.0
  O  O15  1  0.942  0.712  0.323  1.0
  O  O16  1  0.250  0.620  0.055  1.0
  O  O17  1  0.442  0.288  0.677  1.0
  O  O18  1  0.250  0.884  0.550  1.0
  O  O19  1  0.750  0.380  0.945  1.0
[/CIF]
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The crystal structure described by CaSbO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(2), and four equivalent O(1) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(1), and four equivalent O(2) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles range from 35-41°. In the second Sb site, Sb(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles range from 35-39°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Sb(1), and one Sb(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Sb(1), and one Sb(2) atom. In the third O site, O(3) is bonded to one Ca(1), one Ca(2), and two equivalent Sb(2) atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the fourth O site, O(4) is bonded to one Ca(1), one Ca(2), and two equivalent Sb(1) atoms to form distorted corner-sharing OCa2Sb2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.156
_cell_length_b   5.724
_cell_length_c   5.925
_cell_angle_alpha   89.749
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   276.596
_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
  Ca  Ca0  1  0.250  0.485  0.442  1.0
  Ca  Ca1  1  0.750  0.515  0.558  1.0
  Ca  Ca2  1  0.250  0.005  0.949  1.0
  Ca  Ca3  1  0.750  0.995  0.051  1.0
  Sb  Sb4  1  0.500  0.500  0.000  1.0
  Sb  Sb5  1  0.000  0.500  0.000  1.0
  Sb  Sb6  1  0.500  0.000  0.500  1.0
  Sb  Sb7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.558  0.712  0.323  1.0
  O  O9  1  0.943  0.829  0.787  1.0
  O  O10  1  0.058  0.288  0.677  1.0
  O  O11  1  0.443  0.171  0.213  1.0
  O  O12  1  0.557  0.829  0.787  1.0
  O  O13  1  0.057  0.171  0.213  1.0
  O  O14  1  0.750  0.116  0.450  1.0
  O  O15  1  0.942  0.712  0.323  1.0
  O  O16  1  0.250  0.620  0.055  1.0
  O  O17  1  0.442  0.288  0.677  1.0
  O  O18  1  0.250  0.884  0.550  1.0
  O  O19  1  0.750  0.380  0.945  1.0
[/CIF]
.