The crystal structure described by SrCaTi4O12 crystallizes in the orthorhombic Amm2 space group. Sr(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(5) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ca(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms to form distorted CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-17°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Sr(1), one Ca(1), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Sr(1), one Ca(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Sr(1), one Ca(1), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Sr(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_SrCaTi4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.504
_cell_length_b   5.504
_cell_length_c   7.769
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.014
_symmetry_Int_Tables_number   1
_cell_volume   235.340
_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  0.988  0.988  0.500  1.0
  Ca  Ca1  1  0.515  0.515  0.000  1.0
  Ti  Ti2  1  0.496  0.005  0.752  1.0
  Ti  Ti3  1  0.496  0.005  0.248  1.0
  Ti  Ti4  1  0.005  0.496  0.248  1.0
  Ti  Ti5  1  0.005  0.496  0.752  1.0
  O  O6  1  0.765  0.234  0.750  1.0
  O  O7  1  0.234  0.765  0.750  1.0
  O  O8  1  0.234  0.765  0.250  1.0
  O  O9  1  0.765  0.234  0.250  1.0
  O  O10  1  0.736  0.736  0.741  1.0
  O  O11  1  0.273  0.273  0.780  1.0
  O  O12  1  0.273  0.273  0.220  1.0
  O  O13  1  0.736  0.736  0.259  1.0
  O  O14  1  0.514  0.966  0.000  1.0
  O  O15  1  0.483  0.013  0.500  1.0
  O  O16  1  0.966  0.514  0.000  1.0
  O  O17  1  0.013  0.483  0.500  1.0
[/CIF]
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The crystal structure described by SrCaTi4O12 crystallizes in the orthorhombic Amm2 space group. Sr(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(5) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ca(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms to form distorted CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-17°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Sr(1), one Ca(1), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Sr(1), one Ca(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Sr(1), one Ca(1), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Sr(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_SrCaTi4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.504
_cell_length_b   5.504
_cell_length_c   7.769
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.014
_symmetry_Int_Tables_number   1
_cell_volume   235.340
_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  0.988  0.988  0.500  1.0
  Ca  Ca1  1  0.515  0.515  0.000  1.0
  Ti  Ti2  1  0.496  0.005  0.752  1.0
  Ti  Ti3  1  0.496  0.005  0.248  1.0
  Ti  Ti4  1  0.005  0.496  0.248  1.0
  Ti  Ti5  1  0.005  0.496  0.752  1.0
  O  O6  1  0.765  0.234  0.750  1.0
  O  O7  1  0.234  0.765  0.750  1.0
  O  O8  1  0.234  0.765  0.250  1.0
  O  O9  1  0.765  0.234  0.250  1.0
  O  O10  1  0.736  0.736  0.741  1.0
  O  O11  1  0.273  0.273  0.780  1.0
  O  O12  1  0.273  0.273  0.220  1.0
  O  O13  1  0.736  0.736  0.259  1.0
  O  O14  1  0.514  0.966  0.000  1.0
  O  O15  1  0.483  0.013  0.500  1.0
  O  O16  1  0.966  0.514  0.000  1.0
  O  O17  1  0.013  0.483  0.500  1.0
[/CIF]
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