The material described by La3Ti3CrO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(8), one O(9), two equivalent O(1), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(8), one O(9), two equivalent O(12), and two equivalent O(7) atoms. In the third La site, La(3) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(8), one O(9), two equivalent O(12), and two equivalent O(7) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 3-27°. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-22°. In the third Ti site, Ti(3) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-27°. Cr(1) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form CrO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-22°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent La(1), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one La(1), one La(2), one La(3), one Ti(1), and one Ti(3) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one La(1), one La(2), one La(3), one Ti(2), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one Ti(1), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one La(1), one La(2), one La(3), one Ti(2), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent La(1), one Ti(3), and one Cr(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent La(2), two equivalent La(3), one Ti(3), and one Cr(1) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(3), one Ti(2), and one Cr(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one Ti(1), and one Ti(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one Ti(2), and one Cr(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one Ti(1), and one Ti(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to two equivalent La(2), two equivalent La(3), one Ti(1), and one Ti(2) atom. is represented by the CIF card [CIF]
data_La3Ti3CrO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.531
_cell_length_b   5.532
_cell_length_c   7.843
_cell_angle_alpha   90.032
_cell_angle_beta   89.870
_cell_angle_gamma   90.026
_symmetry_Int_Tables_number   1
_cell_volume   239.973
_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
  Cr  Cr0  1  0.499  0.998  0.502  1.0
  La  La1  1  0.484  0.480  0.740  1.0
  La  La2  1  0.494  0.511  0.250  1.0
  La  La3  1  0.995  0.015  0.259  1.0
  O  O4  1  0.935  0.505  0.753  1.0
  O  O5  1  0.256  0.249  0.983  1.0
  O  O6  1  0.242  0.250  0.519  1.0
  O  O7  1  0.286  0.717  0.978  1.0
  O  O8  1  0.274  0.719  0.522  1.0
  O  O9  1  0.549  0.009  0.755  1.0
  O  O10  1  0.432  0.991  0.250  1.0
  O  O11  1  0.734  0.271  0.462  1.0
  O  O12  1  0.743  0.265  0.041  1.0
  O  O13  1  0.762  0.756  0.457  1.0
  O  O14  1  0.769  0.761  0.046  1.0
  O  O15  1  0.057  0.497  0.250  1.0
  Ti  Ti16  1  0.992  0.505  0.992  1.0
  Ti  Ti17  1  0.999  0.503  0.508  1.0
  Ti  Ti18  1  0.495  0.999  0.984  1.0
[/CIF]
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The material described by La3Ti3CrO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(8), one O(9), two equivalent O(1), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(8), one O(9), two equivalent O(12), and two equivalent O(7) atoms. In the third La site, La(3) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(8), one O(9), two equivalent O(12), and two equivalent O(7) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 3-27°. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-22°. In the third Ti site, Ti(3) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-27°. Cr(1) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form CrO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-22°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent La(1), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one La(1), one La(2), one La(3), one Ti(1), and one Ti(3) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one La(1), one La(2), one La(3), one Ti(2), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one Ti(1), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one La(1), one La(2), one La(3), one Ti(2), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent La(1), one Ti(3), and one Cr(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent La(2), two equivalent La(3), one Ti(3), and one Cr(1) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(3), one Ti(2), and one Cr(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one Ti(1), and one Ti(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one Ti(2), and one Cr(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one Ti(1), and one Ti(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to two equivalent La(2), two equivalent La(3), one Ti(1), and one Ti(2) atom. is represented by the CIF card [CIF]
data_La3Ti3CrO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.531
_cell_length_b   5.532
_cell_length_c   7.843
_cell_angle_alpha   90.032
_cell_angle_beta   89.870
_cell_angle_gamma   90.026
_symmetry_Int_Tables_number   1
_cell_volume   239.973
_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
  Cr  Cr0  1  0.499  0.998  0.502  1.0
  La  La1  1  0.484  0.480  0.740  1.0
  La  La2  1  0.494  0.511  0.250  1.0
  La  La3  1  0.995  0.015  0.259  1.0
  O  O4  1  0.935  0.505  0.753  1.0
  O  O5  1  0.256  0.249  0.983  1.0
  O  O6  1  0.242  0.250  0.519  1.0
  O  O7  1  0.286  0.717  0.978  1.0
  O  O8  1  0.274  0.719  0.522  1.0
  O  O9  1  0.549  0.009  0.755  1.0
  O  O10  1  0.432  0.991  0.250  1.0
  O  O11  1  0.734  0.271  0.462  1.0
  O  O12  1  0.743  0.265  0.041  1.0
  O  O13  1  0.762  0.756  0.457  1.0
  O  O14  1  0.769  0.761  0.046  1.0
  O  O15  1  0.057  0.497  0.250  1.0
  Ti  Ti16  1  0.992  0.505  0.992  1.0
  Ti  Ti17  1  0.999  0.503  0.508  1.0
  Ti  Ti18  1  0.495  0.999  0.984  1.0
[/CIF]
.