The material described by BaCaGdSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. Ca(1) is bonded in a 4-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 Gd sites. In the first Gd site, Gd(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form GdO6 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 22-30°. In the second Gd site, Gd(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form GdO6 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 19-31°. 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 Gd(2)O6 octahedra and corners with four equivalent Gd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-31°. 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 Gd(1)O6 octahedra and corners with four equivalent Gd(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-30°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Gd(1), and one Sb(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), one Ca(1), one Gd(2), and one Sb(2) atom to form a mixture of distorted edge and corner-sharing OBa2CaGdSb square pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Gd(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 Gd(2), and one Sb(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ca(1), one Gd(2), and one Sb(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ca(1), one Gd(1), and one Sb(2) atom. is represented by the CIF card [CIF]
data_BaCaGdSbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.918
_cell_length_b   5.966
_cell_length_c   8.414
_cell_angle_alpha   90.483
_cell_angle_beta   90.432
_cell_angle_gamma   90.232
_symmetry_Int_Tables_number   1
_cell_volume   297.032
_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  0.525  0.250  1.0
  Ba  Ba1  1  0.495  0.475  0.750  1.0
  Ca  Ca2  1  0.995  0.040  0.253  1.0
  Ca  Ca3  1  0.005  0.960  0.747  1.0
  Gd  Gd4  1  0.000  0.500  0.000  1.0
  Gd  Gd5  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  0.228  0.194  0.945  1.0
  O  O9  1  0.268  0.703  0.527  1.0
  O  O10  1  0.772  0.806  0.055  1.0
  O  O11  1  0.732  0.297  0.473  1.0
  O  O12  1  0.298  0.734  0.964  1.0
  O  O13  1  0.188  0.222  0.548  1.0
  O  O14  1  0.702  0.266  0.036  1.0
  O  O15  1  0.812  0.778  0.452  1.0
  O  O16  1  0.400  0.003  0.232  1.0
  O  O17  1  0.057  0.449  0.266  1.0
  O  O18  1  0.600  0.997  0.768  1.0
  O  O19  1  0.943  0.551  0.734  1.0
[/CIF]
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The material described by BaCaGdSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(4), two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. Ca(1) is bonded in a 4-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 Gd sites. In the first Gd site, Gd(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form GdO6 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 22-30°. In the second Gd site, Gd(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form GdO6 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 19-31°. 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 Gd(2)O6 octahedra and corners with four equivalent Gd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-31°. 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 Gd(1)O6 octahedra and corners with four equivalent Gd(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-30°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Gd(1), and one Sb(1) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), one Ca(1), one Gd(2), and one Sb(2) atom to form a mixture of distorted edge and corner-sharing OBa2CaGdSb square pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Gd(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 Gd(2), and one Sb(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ca(1), one Gd(2), and one Sb(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ca(1), one Gd(1), and one Sb(2) atom. is represented by the CIF card [CIF]
data_BaCaGdSbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.918
_cell_length_b   5.966
_cell_length_c   8.414
_cell_angle_alpha   90.483
_cell_angle_beta   90.432
_cell_angle_gamma   90.232
_symmetry_Int_Tables_number   1
_cell_volume   297.032
_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  0.525  0.250  1.0
  Ba  Ba1  1  0.495  0.475  0.750  1.0
  Ca  Ca2  1  0.995  0.040  0.253  1.0
  Ca  Ca3  1  0.005  0.960  0.747  1.0
  Gd  Gd4  1  0.000  0.500  0.000  1.0
  Gd  Gd5  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  0.228  0.194  0.945  1.0
  O  O9  1  0.268  0.703  0.527  1.0
  O  O10  1  0.772  0.806  0.055  1.0
  O  O11  1  0.732  0.297  0.473  1.0
  O  O12  1  0.298  0.734  0.964  1.0
  O  O13  1  0.188  0.222  0.548  1.0
  O  O14  1  0.702  0.266  0.036  1.0
  O  O15  1  0.812  0.778  0.452  1.0
  O  O16  1  0.400  0.003  0.232  1.0
  O  O17  1  0.057  0.449  0.266  1.0
  O  O18  1  0.600  0.997  0.768  1.0
  O  O19  1  0.943  0.551  0.734  1.0
[/CIF]
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