The material structure described by Ca2ScSbO6 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. Sc(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ScO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. Sb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form SbO6 octahedra that share corners with six equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Sc(1), and one Sb(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Sc(1), and one Sb(1) atom. In the third O site, O(3) is bonded to two equivalent Ca(1), one Sc(1), and one Sb(1) atom to form distorted corner-sharing OCa2ScSb tetrahedra. is represented by the CIF file [CIF]
data_Ca2ScSbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.697
_cell_length_b   5.551
_cell_length_c   9.684
_cell_angle_alpha   55.056
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   250.999
_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  0.548  0.763  0.750  1.0
  Ca  Ca1  1  0.952  0.763  0.250  1.0
  Ca  Ca2  1  0.452  0.237  0.250  1.0
  Ca  Ca3  1  0.048  0.237  0.750  1.0
  Sc  Sc4  1  0.500  0.500  0.500  1.0
  Sc  Sc5  1  0.000  0.500  0.000  1.0
  Sb  Sb6  1  0.000  0.000  0.500  1.0
  Sb  Sb7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.800  0.239  0.550  1.0
  O  O9  1  0.700  0.239  0.050  1.0
  O  O10  1  0.200  0.761  0.450  1.0
  O  O11  1  0.300  0.761  0.950  1.0
  O  O12  1  0.788  0.857  0.947  1.0
  O  O13  1  0.712  0.857  0.447  1.0
  O  O14  1  0.212  0.143  0.053  1.0
  O  O15  1  0.288  0.143  0.553  1.0
  O  O16  1  0.966  0.659  0.743  1.0
  O  O17  1  0.534  0.659  0.243  1.0
  O  O18  1  0.034  0.341  0.257  1.0
  O  O19  1  0.466  0.341  0.757  1.0
[/CIF]
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The material structure described by Ca2ScSbO6 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. Sc(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ScO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. Sb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form SbO6 octahedra that share corners with six equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Sc(1), and one Sb(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Sc(1), and one Sb(1) atom. In the third O site, O(3) is bonded to two equivalent Ca(1), one Sc(1), and one Sb(1) atom to form distorted corner-sharing OCa2ScSb tetrahedra. is represented by the CIF file [CIF]
data_Ca2ScSbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.697
_cell_length_b   5.551
_cell_length_c   9.684
_cell_angle_alpha   55.056
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   250.999
_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  0.548  0.763  0.750  1.0
  Ca  Ca1  1  0.952  0.763  0.250  1.0
  Ca  Ca2  1  0.452  0.237  0.250  1.0
  Ca  Ca3  1  0.048  0.237  0.750  1.0
  Sc  Sc4  1  0.500  0.500  0.500  1.0
  Sc  Sc5  1  0.000  0.500  0.000  1.0
  Sb  Sb6  1  0.000  0.000  0.500  1.0
  Sb  Sb7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.800  0.239  0.550  1.0
  O  O9  1  0.700  0.239  0.050  1.0
  O  O10  1  0.200  0.761  0.450  1.0
  O  O11  1  0.300  0.761  0.950  1.0
  O  O12  1  0.788  0.857  0.947  1.0
  O  O13  1  0.712  0.857  0.447  1.0
  O  O14  1  0.212  0.143  0.053  1.0
  O  O15  1  0.288  0.143  0.553  1.0
  O  O16  1  0.966  0.659  0.743  1.0
  O  O17  1  0.534  0.659  0.243  1.0
  O  O18  1  0.034  0.341  0.257  1.0
  O  O19  1  0.466  0.341  0.757  1.0
[/CIF]
.