The material structure described by La2TiCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(10), one O(12), one O(2), one O(8), one O(9), two equivalent O(3), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 3-coordinate geometry to one O(4), one O(5), one O(7), and one O(9) atom. In the third La site, La(3) is bonded in a 3-coordinate geometry to one O(1), one O(10), and two equivalent O(8) atoms. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(10), one O(2), one O(3), one O(4), one O(7), two equivalent O(11), and two equivalent O(5) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(3), one O(4), one O(5), one O(8), and one O(9) 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 22-26°. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(6), and one O(7) 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 22-32°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(9) atom to form CrO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-27°. In the second Cr site, Cr(2) is bonded to one O(11), one O(12), one O(3), one O(4), one O(7), and one O(8) atom to form CrO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-32°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(3), one Ti(2), and one Cr(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), one La(4), one Ti(2), and one Cr(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(4), two equivalent La(1), one Ti(1), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(2), one La(4), one Ti(1), and one Cr(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(4), one Ti(1), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent La(1), one Ti(2), and one Cr(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one La(2), one La(4), one Ti(2), and one Cr(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(3), one Ti(1), and one Cr(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one La(1), one La(2), one Ti(1), and one Cr(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one La(1), one La(3), one La(4), one Ti(1), and one Cr(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to two equivalent La(4), one Ti(2), and one Cr(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one La(1), one Ti(2), and one Cr(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_La2TiCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.569
_cell_length_b   5.574
_cell_length_c   5.627
_cell_angle_alpha   61.361
_cell_angle_beta   60.538
_cell_angle_gamma   61.165
_symmetry_Int_Tables_number   1
_cell_volume   126.335
_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  0.500  0.500  0.500  1.0
  La  La1  1  0.751  0.757  0.743  1.0
  La  La2  1  0.249  0.243  0.257  1.0
  O  O3  1  0.166  0.325  0.740  1.0
  O  O4  1  0.757  0.178  0.320  1.0
  O  O5  1  0.326  0.775  0.158  1.0
  O  O6  1  0.243  0.822  0.680  1.0
  O  O7  1  0.674  0.225  0.842  1.0
  O  O8  1  0.834  0.675  0.260  1.0
  Ti  Ti9  1  0.000  1.000  0.000  1.0
[/CIF]
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The material structure described by La2TiCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(10), one O(12), one O(2), one O(8), one O(9), two equivalent O(3), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 3-coordinate geometry to one O(4), one O(5), one O(7), and one O(9) atom. In the third La site, La(3) is bonded in a 3-coordinate geometry to one O(1), one O(10), and two equivalent O(8) atoms. In the fourth La site, La(4) is bonded in a 9-coordinate geometry to one O(10), one O(2), one O(3), one O(4), one O(7), two equivalent O(11), and two equivalent O(5) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(3), one O(4), one O(5), one O(8), and one O(9) 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 22-26°. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(6), and one O(7) 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 22-32°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(9) atom to form CrO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-27°. In the second Cr site, Cr(2) is bonded to one O(11), one O(12), one O(3), one O(4), one O(7), and one O(8) atom to form CrO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-32°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(3), one Ti(2), and one Cr(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), one La(4), one Ti(2), and one Cr(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(4), two equivalent La(1), one Ti(1), and one Cr(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(2), one La(4), one Ti(1), and one Cr(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(4), one Ti(1), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent La(1), one Ti(2), and one Cr(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one La(2), one La(4), one Ti(2), and one Cr(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(3), one Ti(1), and one Cr(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one La(1), one La(2), one Ti(1), and one Cr(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one La(1), one La(3), one La(4), one Ti(1), and one Cr(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to two equivalent La(4), one Ti(2), and one Cr(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one La(1), one Ti(2), and one Cr(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_La2TiCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.569
_cell_length_b   5.574
_cell_length_c   5.627
_cell_angle_alpha   61.361
_cell_angle_beta   60.538
_cell_angle_gamma   61.165
_symmetry_Int_Tables_number   1
_cell_volume   126.335
_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  0.500  0.500  0.500  1.0
  La  La1  1  0.751  0.757  0.743  1.0
  La  La2  1  0.249  0.243  0.257  1.0
  O  O3  1  0.166  0.325  0.740  1.0
  O  O4  1  0.757  0.178  0.320  1.0
  O  O5  1  0.326  0.775  0.158  1.0
  O  O6  1  0.243  0.822  0.680  1.0
  O  O7  1  0.674  0.225  0.842  1.0
  O  O8  1  0.834  0.675  0.260  1.0
  Ti  Ti9  1  0.000  1.000  0.000  1.0
[/CIF]
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