The compound described by BaLa3TiCr3O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded to two equivalent O(2), two equivalent O(3), and eight equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with two equivalent Ba(1)O12 cuboctahedra, corners with two equivalent La(1)O12 cuboctahedra, corners with eight equivalent La(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent La(2)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Cr(2)O6 octahedra. There are two inequivalent La sites. In the first La site, La(1) is bonded to two equivalent O(1), two equivalent O(3), and eight equivalent O(4) atoms to form LaO12 cuboctahedra that share corners with two equivalent Ba(1)O12 cuboctahedra, corners with two equivalent La(1)O12 cuboctahedra, corners with eight equivalent La(2)O12 cuboctahedra, faces with two equivalent La(1)O12 cuboctahedra, faces with four equivalent La(2)O12 cuboctahedra, faces with four equivalent Cr(1)O6 octahedra, and faces with four equivalent Cr(2)O6 octahedra. In the second La site, La(2) is bonded to one O(1), one O(2), two equivalent O(3), four equivalent O(4), and four equivalent O(5) atoms to form LaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent La(1)O12 cuboctahedra, corners with four equivalent La(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent La(1)O12 cuboctahedra, faces with two equivalent La(2)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Cr(1)O6 octahedra, and faces with four equivalent Cr(2)O6 octahedra. Ti(1) is bonded to two equivalent O(2) and four equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent La(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form CrO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, faces with four equivalent La(1)O12 cuboctahedra, and faces with four equivalent La(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Cr site, Cr(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent La(1)O12 cuboctahedra, and faces with four equivalent La(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1), two equivalent La(2), and two equivalent Cr(1) atoms to form distorted OLa4Cr2 octahedra that share corners with four equivalent O(1)La4Cr2 octahedra and edges with four equivalent O(3)BaLa3Cr2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent La(2), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to one Ba(1), one La(1), two equivalent La(2), and two equivalent Cr(2) atoms to form distorted OBaLa3Cr2 octahedra that share corners with six equivalent O(3)BaLa3Cr2 octahedra and edges with two equivalent O(1)La4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent La(1), two equivalent La(2), one Cr(1), and one Cr(2) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent La(2), one Ti(1), and one Cr(2) atom. is represented by the CIF card [CIF]
data_BaLa3TiCr3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.949
_cell_length_b   5.618
_cell_length_c   11.121
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   246.695
_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
  Ba  Ba0  1  0.500  0.500  0.000  1.0
  Cr  Cr1  1  0.000  0.000  0.500  1.0
  Cr  Cr2  1  1.000  0.500  0.748  1.0
  Cr  Cr3  1  0.000  0.500  0.252  1.0
  La  La4  1  0.500  0.500  0.500  1.0
  La  La5  1  0.500  1.000  0.744  1.0
  La  La6  1  0.500  0.000  0.256  1.0
  O  O7  1  0.500  1.000  0.500  1.0
  O  O8  1  0.500  1.000  0.000  1.0
  O  O9  1  0.500  0.500  0.261  1.0
  O  O10  1  0.500  0.500  0.739  1.0
  O  O11  1  0.000  0.249  0.624  1.0
  O  O12  1  1.000  0.751  0.376  1.0
  O  O13  1  0.000  0.249  0.376  1.0
  O  O14  1  1.000  0.751  0.624  1.0
  O  O15  1  1.000  0.236  0.130  1.0
  O  O16  1  0.000  0.764  0.870  1.0
  O  O17  1  0.000  0.764  0.130  1.0
  O  O18  1  1.000  0.236  0.870  1.0
  Ti  Ti19  1  0.000  1.000  0.000  1.0
[/CIF]
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The compound described by BaLa3TiCr3O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded to two equivalent O(2), two equivalent O(3), and eight equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with two equivalent Ba(1)O12 cuboctahedra, corners with two equivalent La(1)O12 cuboctahedra, corners with eight equivalent La(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent La(2)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Cr(2)O6 octahedra. There are two inequivalent La sites. In the first La site, La(1) is bonded to two equivalent O(1), two equivalent O(3), and eight equivalent O(4) atoms to form LaO12 cuboctahedra that share corners with two equivalent Ba(1)O12 cuboctahedra, corners with two equivalent La(1)O12 cuboctahedra, corners with eight equivalent La(2)O12 cuboctahedra, faces with two equivalent La(1)O12 cuboctahedra, faces with four equivalent La(2)O12 cuboctahedra, faces with four equivalent Cr(1)O6 octahedra, and faces with four equivalent Cr(2)O6 octahedra. In the second La site, La(2) is bonded to one O(1), one O(2), two equivalent O(3), four equivalent O(4), and four equivalent O(5) atoms to form LaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent La(1)O12 cuboctahedra, corners with four equivalent La(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent La(1)O12 cuboctahedra, faces with two equivalent La(2)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Cr(1)O6 octahedra, and faces with four equivalent Cr(2)O6 octahedra. Ti(1) is bonded to two equivalent O(2) and four equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent La(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form CrO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, faces with four equivalent La(1)O12 cuboctahedra, and faces with four equivalent La(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Cr site, Cr(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra, corners with two equivalent Cr(2)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent La(1)O12 cuboctahedra, and faces with four equivalent La(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1), two equivalent La(2), and two equivalent Cr(1) atoms to form distorted OLa4Cr2 octahedra that share corners with four equivalent O(1)La4Cr2 octahedra and edges with four equivalent O(3)BaLa3Cr2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent La(2), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to one Ba(1), one La(1), two equivalent La(2), and two equivalent Cr(2) atoms to form distorted OBaLa3Cr2 octahedra that share corners with six equivalent O(3)BaLa3Cr2 octahedra and edges with two equivalent O(1)La4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent La(1), two equivalent La(2), one Cr(1), and one Cr(2) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent La(2), one Ti(1), and one Cr(2) atom. is represented by the CIF card [CIF]
data_BaLa3TiCr3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.949
_cell_length_b   5.618
_cell_length_c   11.121
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   246.695
_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
  Ba  Ba0  1  0.500  0.500  0.000  1.0
  Cr  Cr1  1  0.000  0.000  0.500  1.0
  Cr  Cr2  1  1.000  0.500  0.748  1.0
  Cr  Cr3  1  0.000  0.500  0.252  1.0
  La  La4  1  0.500  0.500  0.500  1.0
  La  La5  1  0.500  1.000  0.744  1.0
  La  La6  1  0.500  0.000  0.256  1.0
  O  O7  1  0.500  1.000  0.500  1.0
  O  O8  1  0.500  1.000  0.000  1.0
  O  O9  1  0.500  0.500  0.261  1.0
  O  O10  1  0.500  0.500  0.739  1.0
  O  O11  1  0.000  0.249  0.624  1.0
  O  O12  1  1.000  0.751  0.376  1.0
  O  O13  1  0.000  0.249  0.376  1.0
  O  O14  1  1.000  0.751  0.624  1.0
  O  O15  1  1.000  0.236  0.130  1.0
  O  O16  1  0.000  0.764  0.870  1.0
  O  O17  1  0.000  0.764  0.130  1.0
  O  O18  1  1.000  0.236  0.870  1.0
  Ti  Ti19  1  0.000  1.000  0.000  1.0
[/CIF]
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