The material 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 3-coordinate geometry to one O(2), one O(3), and one O(6) atom. In the second La site, La(2) is bonded in a 3-coordinate geometry to one O(1), one O(4), and one O(5) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra and corners with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-24°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-31°. 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 two equivalent Ti(2)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-26°. 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 two equivalent Ti(1)O6 octahedra and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-31°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(2), one Ti(2), and one Cr(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one 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 Ti(2), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(2), 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(2), one Ti(1), and one Cr(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one La(1), one Ti(2), and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_La2TiCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.606
_cell_length_b   7.865
_cell_length_c   5.723
_cell_angle_alpha   89.731
_cell_angle_beta   90.814
_cell_angle_gamma   91.047
_symmetry_Int_Tables_number   1
_cell_volume   252.262
_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  0.505  0.251  0.998  1.0
  La  La1  1  0.991  0.754  0.497  1.0
  La  La2  1  0.495  0.750  0.002  1.0
  La  La3  1  0.009  0.246  0.503  1.0
  Ti  Ti4  1  1.000  1.000  0.000  1.0
  Ti  Ti5  1  0.500  0.500  0.500  1.0
  Cr  Cr6  1  0.500  0.000  0.500  1.0
  Cr  Cr7  1  1.000  0.500  0.000  1.0
  O  O8  1  0.209  0.536  0.670  1.0
  O  O9  1  0.726  0.042  0.229  1.0
  O  O10  1  0.312  0.469  0.198  1.0
  O  O11  1  0.774  0.965  0.724  1.0
  O  O12  1  0.997  0.756  0.073  1.0
  O  O13  1  0.482  0.249  0.576  1.0
  O  O14  1  0.688  0.531  0.802  1.0
  O  O15  1  0.226  0.035  0.276  1.0
  O  O16  1  0.003  0.244  0.926  1.0
  O  O17  1  0.518  0.751  0.424  1.0
  O  O18  1  0.791  0.464  0.330  1.0
  O  O19  1  0.274  0.958  0.771  1.0
[/CIF]
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The material 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 3-coordinate geometry to one O(2), one O(3), and one O(6) atom. In the second La site, La(2) is bonded in a 3-coordinate geometry to one O(1), one O(4), and one O(5) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra and corners with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-24°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-31°. 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 two equivalent Ti(2)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-26°. 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 two equivalent Ti(1)O6 octahedra and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-31°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(2), one Ti(2), and one Cr(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one 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 Ti(2), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(2), 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(2), one Ti(1), and one Cr(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one La(1), one Ti(2), and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_La2TiCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.606
_cell_length_b   7.865
_cell_length_c   5.723
_cell_angle_alpha   89.731
_cell_angle_beta   90.814
_cell_angle_gamma   91.047
_symmetry_Int_Tables_number   1
_cell_volume   252.262
_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  0.505  0.251  0.998  1.0
  La  La1  1  0.991  0.754  0.497  1.0
  La  La2  1  0.495  0.750  0.002  1.0
  La  La3  1  0.009  0.246  0.503  1.0
  Ti  Ti4  1  1.000  1.000  0.000  1.0
  Ti  Ti5  1  0.500  0.500  0.500  1.0
  Cr  Cr6  1  0.500  0.000  0.500  1.0
  Cr  Cr7  1  1.000  0.500  0.000  1.0
  O  O8  1  0.209  0.536  0.670  1.0
  O  O9  1  0.726  0.042  0.229  1.0
  O  O10  1  0.312  0.469  0.198  1.0
  O  O11  1  0.774  0.965  0.724  1.0
  O  O12  1  0.997  0.756  0.073  1.0
  O  O13  1  0.482  0.249  0.576  1.0
  O  O14  1  0.688  0.531  0.802  1.0
  O  O15  1  0.226  0.035  0.276  1.0
  O  O16  1  0.003  0.244  0.926  1.0
  O  O17  1  0.518  0.751  0.424  1.0
  O  O18  1  0.791  0.464  0.330  1.0
  O  O19  1  0.274  0.958  0.771  1.0
[/CIF]
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