The crystal structure described by Ca3YTi4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. Y(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 26-32°. In the second Ti site, Ti(2) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 26-32°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Y(1), and two equivalent Ti(2) atoms to form distorted corner-sharing OCaYTi2 tetrahedra. In the second O site, O(2) is bonded to one Ca(1), one Y(1), and two equivalent Ti(1) atoms to form distorted OCaYTi2 tetrahedra that share corners with two equivalent O(4)Ca2Ti2 tetrahedra and corners with two equivalent O(1)CaYTi2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), and two equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded to one Ca(2), one Ca(3), and two equivalent Ti(1) atoms to form distorted corner-sharing OCa2Ti2 tetrahedra. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one Y(1), one Ti(1), and one Ti(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Ti(1), and one Ti(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Y(1), one Ti(1), and one Ti(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Y(1), one Ti(1), and one Ti(2) atom. is represented by the CIF file [CIF]
data_Ca3YTi4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.724
_cell_length_b   5.402
_cell_length_c   5.533
_cell_angle_alpha   89.801
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.879
_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
  Ca  Ca0  1  0.500  0.491  0.547  1.0
  Ca  Ca1  1  0.000  0.992  0.953  1.0
  Ca  Ca2  1  0.000  0.509  0.454  1.0
  Y  Y3  1  0.500  0.008  0.055  1.0
  Ti  Ti4  1  0.248  0.999  0.501  1.0
  Ti  Ti5  1  0.752  0.502  0.999  1.0
  Ti  Ti6  1  0.752  0.999  0.501  1.0
  Ti  Ti7  1  0.248  0.502  0.999  1.0
  O  O8  1  0.500  0.591  0.979  1.0
  O  O9  1  0.500  0.921  0.472  1.0
  O  O10  1  0.000  0.423  0.022  1.0
  O  O11  1  0.000  0.080  0.522  1.0
  O  O12  1  0.787  0.800  0.202  1.0
  O  O13  1  0.209  0.702  0.704  1.0
  O  O14  1  0.297  0.198  0.801  1.0
  O  O15  1  0.704  0.292  0.290  1.0
  O  O16  1  0.703  0.198  0.801  1.0
  O  O17  1  0.296  0.292  0.290  1.0
  O  O18  1  0.213  0.800  0.202  1.0
  O  O19  1  0.791  0.702  0.704  1.0
[/CIF]
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The crystal structure described by Ca3YTi4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. Y(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 26-32°. In the second Ti site, Ti(2) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 26-32°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Y(1), and two equivalent Ti(2) atoms to form distorted corner-sharing OCaYTi2 tetrahedra. In the second O site, O(2) is bonded to one Ca(1), one Y(1), and two equivalent Ti(1) atoms to form distorted OCaYTi2 tetrahedra that share corners with two equivalent O(4)Ca2Ti2 tetrahedra and corners with two equivalent O(1)CaYTi2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), and two equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded to one Ca(2), one Ca(3), and two equivalent Ti(1) atoms to form distorted corner-sharing OCa2Ti2 tetrahedra. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one Y(1), one Ti(1), and one Ti(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Ti(1), and one Ti(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Y(1), one Ti(1), and one Ti(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Y(1), one Ti(1), and one Ti(2) atom. is represented by the CIF file [CIF]
data_Ca3YTi4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.724
_cell_length_b   5.402
_cell_length_c   5.533
_cell_angle_alpha   89.801
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.879
_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
  Ca  Ca0  1  0.500  0.491  0.547  1.0
  Ca  Ca1  1  0.000  0.992  0.953  1.0
  Ca  Ca2  1  0.000  0.509  0.454  1.0
  Y  Y3  1  0.500  0.008  0.055  1.0
  Ti  Ti4  1  0.248  0.999  0.501  1.0
  Ti  Ti5  1  0.752  0.502  0.999  1.0
  Ti  Ti6  1  0.752  0.999  0.501  1.0
  Ti  Ti7  1  0.248  0.502  0.999  1.0
  O  O8  1  0.500  0.591  0.979  1.0
  O  O9  1  0.500  0.921  0.472  1.0
  O  O10  1  0.000  0.423  0.022  1.0
  O  O11  1  0.000  0.080  0.522  1.0
  O  O12  1  0.787  0.800  0.202  1.0
  O  O13  1  0.209  0.702  0.704  1.0
  O  O14  1  0.297  0.198  0.801  1.0
  O  O15  1  0.704  0.292  0.290  1.0
  O  O16  1  0.703  0.198  0.801  1.0
  O  O17  1  0.296  0.292  0.290  1.0
  O  O18  1  0.213  0.800  0.202  1.0
  O  O19  1  0.791  0.702  0.704  1.0
[/CIF]
.