The material described by SrCa2Sc6O12 crystallizes in the trigonal P-3 space group. Sr(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. Ca(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Sc(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles range from 55-56°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and three equivalent Sc(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Sc3 trigonal bipyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(1) and three equivalent Sc(1) atoms. is represented by the CIF card [CIF]
data_SrCa2Sc6O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.192
_cell_length_b   9.709
_cell_length_c   9.709
_cell_angle_alpha   120.001
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   260.599
_cell_formula_units_Z   1
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
  Sr  Sr0  1  0.500  0.000  0.000  1.0
  Ca  Ca1  1  0.749  0.667  0.333  1.0
  Ca  Ca2  1  0.251  0.333  0.667  1.0
  Sc  Sc3  1  0.755  0.350  0.002  1.0
  Sc  Sc4  1  0.755  0.998  0.348  1.0
  Sc  Sc5  1  0.755  0.652  0.650  1.0
  Sc  Sc6  1  0.245  0.650  0.998  1.0
  Sc  Sc7  1  0.245  0.002  0.652  1.0
  Sc  Sc8  1  0.245  0.348  0.350  1.0
  O  O9  1  0.750  0.128  0.602  1.0
  O  O10  1  0.750  0.398  0.526  1.0
  O  O11  1  0.750  0.474  0.872  1.0
  O  O12  1  0.250  0.872  0.398  1.0
  O  O13  1  0.250  0.602  0.474  1.0
  O  O14  1  0.250  0.526  0.128  1.0
  O  O15  1  0.746  0.893  0.702  1.0
  O  O16  1  0.746  0.298  0.191  1.0
  O  O17  1  0.746  0.809  0.107  1.0
  O  O18  1  0.254  0.107  0.298  1.0
  O  O19  1  0.254  0.702  0.809  1.0
  O  O20  1  0.254  0.191  0.893  1.0
[/CIF]
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The material described by SrCa2Sc6O12 crystallizes in the trigonal P-3 space group. Sr(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. Ca(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Sc(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles range from 55-56°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and three equivalent Sc(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Sc3 trigonal bipyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(1) and three equivalent Sc(1) atoms. is represented by the CIF card [CIF]
data_SrCa2Sc6O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.192
_cell_length_b   9.709
_cell_length_c   9.709
_cell_angle_alpha   120.001
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   260.599
_cell_formula_units_Z   1
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
  Sr  Sr0  1  0.500  0.000  0.000  1.0
  Ca  Ca1  1  0.749  0.667  0.333  1.0
  Ca  Ca2  1  0.251  0.333  0.667  1.0
  Sc  Sc3  1  0.755  0.350  0.002  1.0
  Sc  Sc4  1  0.755  0.998  0.348  1.0
  Sc  Sc5  1  0.755  0.652  0.650  1.0
  Sc  Sc6  1  0.245  0.650  0.998  1.0
  Sc  Sc7  1  0.245  0.002  0.652  1.0
  Sc  Sc8  1  0.245  0.348  0.350  1.0
  O  O9  1  0.750  0.128  0.602  1.0
  O  O10  1  0.750  0.398  0.526  1.0
  O  O11  1  0.750  0.474  0.872  1.0
  O  O12  1  0.250  0.872  0.398  1.0
  O  O13  1  0.250  0.602  0.474  1.0
  O  O14  1  0.250  0.526  0.128  1.0
  O  O15  1  0.746  0.893  0.702  1.0
  O  O16  1  0.746  0.298  0.191  1.0
  O  O17  1  0.746  0.809  0.107  1.0
  O  O18  1  0.254  0.107  0.298  1.0
  O  O19  1  0.254  0.702  0.809  1.0
  O  O20  1  0.254  0.191  0.893  1.0
[/CIF]
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