The material described by SrCaTi2O6 crystallizes in the orthorhombic Cmcm space group. Sr(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ca(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-19°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OSr2Ca2Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_SrCaTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.545
_cell_length_b   5.545
_cell_length_c   7.786
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.724
_symmetry_Int_Tables_number   1
_cell_volume   239.367
_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
  Sr  Sr0  1  0.998  0.002  0.750  1.0
  Sr  Sr1  1  0.002  0.998  0.250  1.0
  Ca  Ca2  1  0.498  0.502  0.750  1.0
  Ca  Ca3  1  0.502  0.498  0.250  1.0
  Ti  Ti4  1  0.500  0.000  0.500  1.0
  Ti  Ti5  1  0.000  0.500  0.500  1.0
  Ti  Ti6  1  0.500  0.000  0.000  1.0
  Ti  Ti7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.750  0.750  0.500  1.0
  O  O9  1  0.750  0.750  0.000  1.0
  O  O10  1  0.250  0.250  0.500  1.0
  O  O11  1  0.250  0.250  0.000  1.0
  O  O12  1  0.745  0.255  0.542  1.0
  O  O13  1  0.255  0.745  0.458  1.0
  O  O14  1  0.745  0.255  0.958  1.0
  O  O15  1  0.255  0.745  0.042  1.0
  O  O16  1  0.464  0.953  0.750  1.0
  O  O17  1  0.953  0.464  0.250  1.0
  O  O18  1  0.536  0.047  0.250  1.0
  O  O19  1  0.047  0.536  0.750  1.0
[/CIF]
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The material described by SrCaTi2O6 crystallizes in the orthorhombic Cmcm space group. Sr(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ca(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-19°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OSr2Ca2Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_SrCaTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.545
_cell_length_b   5.545
_cell_length_c   7.786
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.724
_symmetry_Int_Tables_number   1
_cell_volume   239.367
_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
  Sr  Sr0  1  0.998  0.002  0.750  1.0
  Sr  Sr1  1  0.002  0.998  0.250  1.0
  Ca  Ca2  1  0.498  0.502  0.750  1.0
  Ca  Ca3  1  0.502  0.498  0.250  1.0
  Ti  Ti4  1  0.500  0.000  0.500  1.0
  Ti  Ti5  1  0.000  0.500  0.500  1.0
  Ti  Ti6  1  0.500  0.000  0.000  1.0
  Ti  Ti7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.750  0.750  0.500  1.0
  O  O9  1  0.750  0.750  0.000  1.0
  O  O10  1  0.250  0.250  0.500  1.0
  O  O11  1  0.250  0.250  0.000  1.0
  O  O12  1  0.745  0.255  0.542  1.0
  O  O13  1  0.255  0.745  0.458  1.0
  O  O14  1  0.745  0.255  0.958  1.0
  O  O15  1  0.255  0.745  0.042  1.0
  O  O16  1  0.464  0.953  0.750  1.0
  O  O17  1  0.953  0.464  0.250  1.0
  O  O18  1  0.536  0.047  0.250  1.0
  O  O19  1  0.047  0.536  0.750  1.0
[/CIF]
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