The crystal structure described by La2TiCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(1), one O(3), one O(5), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 3-coordinate geometry to one O(1), one O(3), and one O(5) atom. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra and corners with three equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-28°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-25°. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-28°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(1), one La(2), one Ti(1), and one Cr(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent La(1), one Ti(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(1), one La(2), one Ti(1), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent La(1), one Ti(1), and one Cr(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one La(1), one La(2), one Ti(1), and one Cr(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent La(1), one Ti(1), and one Cr(1) atom. is represented by the CIF file [CIF]
data_La2TiCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.714
_cell_length_b   5.702
_cell_length_c   9.574
_cell_angle_alpha   106.537
_cell_angle_beta   90.467
_cell_angle_gamma   120.752
_symmetry_Int_Tables_number   1
_cell_volume   252.485
_cell_formula_units_Z   2
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
  La  La0  1  0.122  0.242  0.375  1.0
  La  La1  1  0.617  0.249  0.875  1.0
  La  La2  1  0.378  0.759  0.125  1.0
  La  La3  1  0.883  0.751  0.625  1.0
  Ti  Ti4  1  0.995  0.005  0.001  1.0
  Ti  Ti5  1  0.505  0.995  0.499  1.0
  Cr  Cr6  1  0.750  0.500  0.250  1.0
  Cr  Cr7  1  0.250  0.500  0.750  1.0
  O  O8  1  0.193  0.243  0.876  1.0
  O  O9  1  0.694  0.231  0.364  1.0
  O  O10  1  0.019  0.684  0.881  1.0
  O  O11  1  0.552  0.667  0.377  1.0
  O  O12  1  0.619  0.838  0.887  1.0
  O  O13  1  0.125  0.818  0.376  1.0
  O  O14  1  0.480  0.316  0.618  1.0
  O  O15  1  0.948  0.333  0.123  1.0
  O  O16  1  0.880  0.162  0.613  1.0
  O  O17  1  0.375  0.182  0.123  1.0
  O  O18  1  0.307  0.757  0.624  1.0
  O  O19  1  0.806  0.769  0.136  1.0
[/CIF]
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The crystal structure described by La2TiCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(1), one O(3), one O(5), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 3-coordinate geometry to one O(1), one O(3), and one O(5) atom. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra and corners with three equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-28°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-25°. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-28°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(1), one La(2), one Ti(1), and one Cr(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent La(1), one Ti(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(1), one La(2), one Ti(1), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent La(1), one Ti(1), and one Cr(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one La(1), one La(2), one Ti(1), and one Cr(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent La(1), one Ti(1), and one Cr(1) atom. is represented by the CIF file [CIF]
data_La2TiCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.714
_cell_length_b   5.702
_cell_length_c   9.574
_cell_angle_alpha   106.537
_cell_angle_beta   90.467
_cell_angle_gamma   120.752
_symmetry_Int_Tables_number   1
_cell_volume   252.485
_cell_formula_units_Z   2
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
  La  La0  1  0.122  0.242  0.375  1.0
  La  La1  1  0.617  0.249  0.875  1.0
  La  La2  1  0.378  0.759  0.125  1.0
  La  La3  1  0.883  0.751  0.625  1.0
  Ti  Ti4  1  0.995  0.005  0.001  1.0
  Ti  Ti5  1  0.505  0.995  0.499  1.0
  Cr  Cr6  1  0.750  0.500  0.250  1.0
  Cr  Cr7  1  0.250  0.500  0.750  1.0
  O  O8  1  0.193  0.243  0.876  1.0
  O  O9  1  0.694  0.231  0.364  1.0
  O  O10  1  0.019  0.684  0.881  1.0
  O  O11  1  0.552  0.667  0.377  1.0
  O  O12  1  0.619  0.838  0.887  1.0
  O  O13  1  0.125  0.818  0.376  1.0
  O  O14  1  0.480  0.316  0.618  1.0
  O  O15  1  0.948  0.333  0.123  1.0
  O  O16  1  0.880  0.162  0.613  1.0
  O  O17  1  0.375  0.182  0.123  1.0
  O  O18  1  0.307  0.757  0.624  1.0
  O  O19  1  0.806  0.769  0.136  1.0
[/CIF]
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