The crystal structure described by BaCaLaSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(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. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. 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 two equivalent O(6) atoms to form LaO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-35°. In the second La site, La(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form LaO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra and corners with four equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-35°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form SbO6 octahedra that share corners with two equivalent La(2)O6 octahedra and corners with four equivalent La(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-35°. In the second Sb site, Sb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form SbO6 octahedra that share corners with two equivalent La(1)O6 octahedra and corners with four equivalent La(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-34°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ca(1), one La(1), and one Sb(1) atom to form distorted corner-sharing OBaCaLaSb trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one La(2), and one Sb(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one La(1), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ca(1), one La(2), and one Sb(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), one La(2), and one Sb(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one La(1), and one Sb(2) atom. is represented by the CIF card [CIF]
data_BaCaLaSbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.009
_cell_length_b   6.074
_cell_length_c   8.585
_cell_angle_alpha   90.447
_cell_angle_beta   90.691
_cell_angle_gamma   90.158
_symmetry_Int_Tables_number   1
_cell_volume   313.326
_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
  Ba  Ba0  1  0.505  0.531  0.251  1.0
  Ba  Ba1  1  0.495  0.469  0.749  1.0
  Ca  Ca2  1  0.991  0.040  0.255  1.0
  Ca  Ca3  1  0.009  0.960  0.745  1.0
  La  La4  1  0.000  0.500  0.000  1.0
  La  La5  1  0.500  0.000  0.500  1.0
  Sb  Sb6  1  0.500  0.000  0.000  1.0
  Sb  Sb7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.232  0.186  0.934  1.0
  O  O9  1  0.272  0.691  0.526  1.0
  O  O10  1  0.768  0.814  0.066  1.0
  O  O11  1  0.728  0.309  0.474  1.0
  O  O12  1  0.310  0.732  0.959  1.0
  O  O13  1  0.176  0.222  0.556  1.0
  O  O14  1  0.690  0.268  0.041  1.0
  O  O15  1  0.824  0.778  0.444  1.0
  O  O16  1  0.387  1.000  0.226  1.0
  O  O17  1  0.063  0.437  0.272  1.0
  O  O18  1  0.613  0.000  0.774  1.0
  O  O19  1  0.937  0.563  0.728  1.0
[/CIF]
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The crystal structure described by BaCaLaSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(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. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. 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 two equivalent O(6) atoms to form LaO6 octahedra that share corners with two equivalent Sb(2)O6 octahedra and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-35°. In the second La site, La(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form LaO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra and corners with four equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-35°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form SbO6 octahedra that share corners with two equivalent La(2)O6 octahedra and corners with four equivalent La(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-35°. In the second Sb site, Sb(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form SbO6 octahedra that share corners with two equivalent La(1)O6 octahedra and corners with four equivalent La(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-34°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ca(1), one La(1), and one Sb(1) atom to form distorted corner-sharing OBaCaLaSb trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one La(2), and one Sb(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one La(1), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ca(1), one La(2), and one Sb(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), one La(2), and one Sb(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one La(1), and one Sb(2) atom. is represented by the CIF card [CIF]
data_BaCaLaSbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.009
_cell_length_b   6.074
_cell_length_c   8.585
_cell_angle_alpha   90.447
_cell_angle_beta   90.691
_cell_angle_gamma   90.158
_symmetry_Int_Tables_number   1
_cell_volume   313.326
_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
  Ba  Ba0  1  0.505  0.531  0.251  1.0
  Ba  Ba1  1  0.495  0.469  0.749  1.0
  Ca  Ca2  1  0.991  0.040  0.255  1.0
  Ca  Ca3  1  0.009  0.960  0.745  1.0
  La  La4  1  0.000  0.500  0.000  1.0
  La  La5  1  0.500  0.000  0.500  1.0
  Sb  Sb6  1  0.500  0.000  0.000  1.0
  Sb  Sb7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.232  0.186  0.934  1.0
  O  O9  1  0.272  0.691  0.526  1.0
  O  O10  1  0.768  0.814  0.066  1.0
  O  O11  1  0.728  0.309  0.474  1.0
  O  O12  1  0.310  0.732  0.959  1.0
  O  O13  1  0.176  0.222  0.556  1.0
  O  O14  1  0.690  0.268  0.041  1.0
  O  O15  1  0.824  0.778  0.444  1.0
  O  O16  1  0.387  1.000  0.226  1.0
  O  O17  1  0.063  0.437  0.272  1.0
  O  O18  1  0.613  0.000  0.774  1.0
  O  O19  1  0.937  0.563  0.728  1.0
[/CIF]
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