The crystal structure described by SrCa3Ti4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Sr(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 18-25°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 18-25°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(1), one Ca(3), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(1), one Ca(2), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(1), one Ca(2), one Ca(3), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(2), one Ca(3), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Sr(1), one Ca(1), and two equivalent Ti(2) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Ca(1), and two equivalent Ti(1) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), and two equivalent Ti(2) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_SrCa3Ti4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.762
_cell_length_b   5.469
_cell_length_c   5.509
_cell_angle_alpha   89.874
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   233.844
_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  0.495  0.523  1.0
  Ca  Ca1  1  0.500  0.005  0.034  1.0
  Ca  Ca2  1  0.000  0.506  0.464  1.0
  Ca  Ca3  1  0.000  0.998  0.970  1.0
  Ti  Ti4  1  0.248  0.002  0.502  1.0
  Ti  Ti5  1  0.753  0.502  0.999  1.0
  Ti  Ti6  1  0.752  0.002  0.502  1.0
  Ti  Ti7  1  0.247  0.502  0.999  1.0
  O  O8  1  0.286  0.208  0.790  1.0
  O  O9  1  0.726  0.280  0.281  1.0
  O  O10  1  0.789  0.783  0.215  1.0
  O  O11  1  0.212  0.711  0.712  1.0
  O  O12  1  0.211  0.783  0.215  1.0
  O  O13  1  0.788  0.711  0.712  1.0
  O  O14  1  0.714  0.208  0.790  1.0
  O  O15  1  0.274  0.280  0.281  1.0
  O  O16  1  0.500  0.569  0.997  1.0
  O  O17  1  0.500  0.949  0.480  1.0
  O  O18  1  0.000  0.431  0.009  1.0
  O  O19  1  0.000  0.073  0.523  1.0
[/CIF]
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The crystal structure described by SrCa3Ti4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Sr(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 18-25°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 18-25°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(1), one Ca(3), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(1), one Ca(2), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(1), one Ca(2), one Ca(3), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(2), one Ca(3), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Sr(1), one Ca(1), and two equivalent Ti(2) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Ca(1), and two equivalent Ti(1) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), and two equivalent Ti(2) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_SrCa3Ti4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.762
_cell_length_b   5.469
_cell_length_c   5.509
_cell_angle_alpha   89.874
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   233.844
_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  0.495  0.523  1.0
  Ca  Ca1  1  0.500  0.005  0.034  1.0
  Ca  Ca2  1  0.000  0.506  0.464  1.0
  Ca  Ca3  1  0.000  0.998  0.970  1.0
  Ti  Ti4  1  0.248  0.002  0.502  1.0
  Ti  Ti5  1  0.753  0.502  0.999  1.0
  Ti  Ti6  1  0.752  0.002  0.502  1.0
  Ti  Ti7  1  0.247  0.502  0.999  1.0
  O  O8  1  0.286  0.208  0.790  1.0
  O  O9  1  0.726  0.280  0.281  1.0
  O  O10  1  0.789  0.783  0.215  1.0
  O  O11  1  0.212  0.711  0.712  1.0
  O  O12  1  0.211  0.783  0.215  1.0
  O  O13  1  0.788  0.711  0.712  1.0
  O  O14  1  0.714  0.208  0.790  1.0
  O  O15  1  0.274  0.280  0.281  1.0
  O  O16  1  0.500  0.569  0.997  1.0
  O  O17  1  0.500  0.949  0.480  1.0
  O  O18  1  0.000  0.431  0.009  1.0
  O  O19  1  0.000  0.073  0.523  1.0
[/CIF]
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