The material described by Ca4Ti3FeO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(6) atom. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-26°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-27°. In the third Ti site, Ti(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 19-26°. Fe(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-27°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(2), one Ti(1), and one Ti(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ti(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ti(2), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(2), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ti(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4Ti3FeO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.478
_cell_length_b   5.469
_cell_length_c   7.675
_cell_angle_alpha   90.030
_cell_angle_beta   89.904
_cell_angle_gamma   89.840
_symmetry_Int_Tables_number   1
_cell_volume   229.910
_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  0.986  0.998  0.752  1.0
  Ca  Ca1  1  0.014  0.002  0.248  1.0
  Ca  Ca2  1  0.491  0.504  0.246  1.0
  Ca  Ca3  1  0.510  0.496  0.754  1.0
  Ti  Ti4  1  0.000  0.500  0.000  1.0
  Ti  Ti5  1  0.500  1.000  0.500  1.0
  Ti  Ti6  1  0.000  0.500  0.500  1.0
  Fe  Fe7  1  0.500  1.000  0.000  1.0
  O  O8  1  0.752  0.249  0.543  1.0
  O  O9  1  0.248  0.751  0.457  1.0
  O  O10  1  0.080  0.500  0.749  1.0
  O  O11  1  0.920  0.499  0.251  1.0
  O  O12  1  0.253  0.253  0.046  1.0
  O  O13  1  0.747  0.746  0.953  1.0
  O  O14  1  0.749  0.748  0.545  1.0
  O  O15  1  0.251  0.252  0.455  1.0
  O  O16  1  0.415  0.006  0.749  1.0
  O  O17  1  0.585  0.993  0.251  1.0
  O  O18  1  0.246  0.750  0.045  1.0
  O  O19  1  0.755  0.249  0.955  1.0
[/CIF]
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The material described by Ca4Ti3FeO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(6) atom. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-26°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-27°. In the third Ti site, Ti(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 19-26°. Fe(1) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-27°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(2), one Ti(1), and one Ti(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ti(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ti(2), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(2), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ti(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4Ti3FeO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.478
_cell_length_b   5.469
_cell_length_c   7.675
_cell_angle_alpha   90.030
_cell_angle_beta   89.904
_cell_angle_gamma   89.840
_symmetry_Int_Tables_number   1
_cell_volume   229.910
_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  0.986  0.998  0.752  1.0
  Ca  Ca1  1  0.014  0.002  0.248  1.0
  Ca  Ca2  1  0.491  0.504  0.246  1.0
  Ca  Ca3  1  0.510  0.496  0.754  1.0
  Ti  Ti4  1  0.000  0.500  0.000  1.0
  Ti  Ti5  1  0.500  1.000  0.500  1.0
  Ti  Ti6  1  0.000  0.500  0.500  1.0
  Fe  Fe7  1  0.500  1.000  0.000  1.0
  O  O8  1  0.752  0.249  0.543  1.0
  O  O9  1  0.248  0.751  0.457  1.0
  O  O10  1  0.080  0.500  0.749  1.0
  O  O11  1  0.920  0.499  0.251  1.0
  O  O12  1  0.253  0.253  0.046  1.0
  O  O13  1  0.747  0.746  0.953  1.0
  O  O14  1  0.749  0.748  0.545  1.0
  O  O15  1  0.251  0.252  0.455  1.0
  O  O16  1  0.415  0.006  0.749  1.0
  O  O17  1  0.585  0.993  0.251  1.0
  O  O18  1  0.246  0.750  0.045  1.0
  O  O19  1  0.755  0.249  0.955  1.0
[/CIF]
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