The crystal structure described by CaLaTiCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. 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 six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-26°. Cr(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 CrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-26°. 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 La(1), one Ti(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Ti(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Ti(1), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Ti(1), and one Cr(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Ti(1), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Ti(1), and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaLaTiCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.493
_cell_length_b   5.551
_cell_length_c   7.787
_cell_angle_alpha   90.000
_cell_angle_beta   89.978
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   237.403
_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
  Ca  Ca0  1  0.510  0.541  0.750  1.0
  Ca  Ca1  1  0.010  0.959  0.250  1.0
  Cr  Cr2  1  0.500  0.001  0.500  1.0
  Cr  Cr3  1  1.000  0.499  1.000  1.0
  La  La4  1  0.993  0.032  0.751  1.0
  La  La5  1  0.493  0.468  0.251  1.0
  O  O6  1  0.926  0.520  0.253  1.0
  O  O7  1  0.426  0.980  0.753  1.0
  O  O8  1  0.780  0.785  0.961  1.0
  O  O9  1  0.280  0.715  0.461  1.0
  O  O10  1  0.785  0.781  0.540  1.0
  O  O11  1  0.285  0.719  0.040  1.0
  O  O12  1  0.710  0.283  0.957  1.0
  O  O13  1  0.210  0.217  0.457  1.0
  O  O14  1  0.716  0.290  0.541  1.0
  O  O15  1  0.216  0.210  0.041  1.0
  O  O16  1  0.580  0.016  0.247  1.0
  O  O17  1  0.080  0.484  0.747  1.0
  Ti  Ti18  1  0.500  0.999  0.001  1.0
  Ti  Ti19  1  1.000  0.501  0.501  1.0
[/CIF]
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The crystal structure described by CaLaTiCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. 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 six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-26°. Cr(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 CrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-26°. 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 La(1), one Ti(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Ti(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Ti(1), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Ti(1), and one Cr(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Ti(1), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Ti(1), and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaLaTiCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.493
_cell_length_b   5.551
_cell_length_c   7.787
_cell_angle_alpha   90.000
_cell_angle_beta   89.978
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   237.403
_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
  Ca  Ca0  1  0.510  0.541  0.750  1.0
  Ca  Ca1  1  0.010  0.959  0.250  1.0
  Cr  Cr2  1  0.500  0.001  0.500  1.0
  Cr  Cr3  1  1.000  0.499  1.000  1.0
  La  La4  1  0.993  0.032  0.751  1.0
  La  La5  1  0.493  0.468  0.251  1.0
  O  O6  1  0.926  0.520  0.253  1.0
  O  O7  1  0.426  0.980  0.753  1.0
  O  O8  1  0.780  0.785  0.961  1.0
  O  O9  1  0.280  0.715  0.461  1.0
  O  O10  1  0.785  0.781  0.540  1.0
  O  O11  1  0.285  0.719  0.040  1.0
  O  O12  1  0.710  0.283  0.957  1.0
  O  O13  1  0.210  0.217  0.457  1.0
  O  O14  1  0.716  0.290  0.541  1.0
  O  O15  1  0.216  0.210  0.041  1.0
  O  O16  1  0.580  0.016  0.247  1.0
  O  O17  1  0.080  0.484  0.747  1.0
  Ti  Ti18  1  0.500  0.999  0.001  1.0
  Ti  Ti19  1  1.000  0.501  0.501  1.0
[/CIF]
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