The compound described by BaCaCeHfO6 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 Ce sites. In the first Ce site, Ce(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form CeO6 octahedra that share corners with two equivalent Hf(2)O6 octahedra and corners with four equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-33°. In the second Ce site, Ce(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form CeO6 octahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with four equivalent Hf(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-34°. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form HfO6 octahedra that share corners with two equivalent Ce(2)O6 octahedra and corners with four equivalent Ce(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-33°. In the second Hf site, Hf(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form HfO6 octahedra that share corners with two equivalent Ce(1)O6 octahedra and corners with four equivalent Ce(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-34°. 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 Ce(1), and one Hf(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Ce(2), and one Hf(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 Ce(1), and one Hf(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 Ce(2), and one Hf(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 Ce(2), and one Hf(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 Ce(1), and one Hf(2) atom. is represented by the CIF file [CIF]
data_BaCaCeHfO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.949
_cell_length_b   6.011
_cell_length_c   8.497
_cell_angle_alpha   90.296
_cell_angle_beta   90.317
_cell_angle_gamma   89.983
_symmetry_Int_Tables_number   1
_cell_volume   303.865
_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  0.506  0.530  0.250  1.0
  Ba  Ba1  1  0.494  0.470  0.750  1.0
  Ca  Ca2  1  0.993  0.036  0.253  1.0
  Ca  Ca3  1  0.007  0.964  0.747  1.0
  Ce  Ce4  1  0.000  0.500  0.000  1.0
  Ce  Ce5  1  0.500  0.000  0.500  1.0
  Hf  Hf6  1  0.500  0.000  0.000  1.0
  Hf  Hf7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.216  0.195  0.939  1.0
  O  O9  1  0.280  0.703  0.527  1.0
  O  O10  1  0.784  0.805  0.061  1.0
  O  O11  1  0.720  0.297  0.473  1.0
  O  O12  1  0.297  0.721  0.968  1.0
  O  O13  1  0.191  0.212  0.557  1.0
  O  O14  1  0.703  0.279  0.032  1.0
  O  O15  1  0.809  0.788  0.443  1.0
  O  O16  1  0.397  0.003  0.239  1.0
  O  O17  1  0.062  0.438  0.260  1.0
  O  O18  1  0.603  0.997  0.761  1.0
  O  O19  1  0.938  0.562  0.740  1.0
[/CIF]
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The compound described by BaCaCeHfO6 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 Ce sites. In the first Ce site, Ce(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form CeO6 octahedra that share corners with two equivalent Hf(2)O6 octahedra and corners with four equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-33°. In the second Ce site, Ce(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form CeO6 octahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with four equivalent Hf(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-34°. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form HfO6 octahedra that share corners with two equivalent Ce(2)O6 octahedra and corners with four equivalent Ce(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-33°. In the second Hf site, Hf(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form HfO6 octahedra that share corners with two equivalent Ce(1)O6 octahedra and corners with four equivalent Ce(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-34°. 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 Ce(1), and one Hf(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Ce(2), and one Hf(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 Ce(1), and one Hf(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 Ce(2), and one Hf(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 Ce(2), and one Hf(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 Ce(1), and one Hf(2) atom. is represented by the CIF file [CIF]
data_BaCaCeHfO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.949
_cell_length_b   6.011
_cell_length_c   8.497
_cell_angle_alpha   90.296
_cell_angle_beta   90.317
_cell_angle_gamma   89.983
_symmetry_Int_Tables_number   1
_cell_volume   303.865
_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  0.506  0.530  0.250  1.0
  Ba  Ba1  1  0.494  0.470  0.750  1.0
  Ca  Ca2  1  0.993  0.036  0.253  1.0
  Ca  Ca3  1  0.007  0.964  0.747  1.0
  Ce  Ce4  1  0.000  0.500  0.000  1.0
  Ce  Ce5  1  0.500  0.000  0.500  1.0
  Hf  Hf6  1  0.500  0.000  0.000  1.0
  Hf  Hf7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.216  0.195  0.939  1.0
  O  O9  1  0.280  0.703  0.527  1.0
  O  O10  1  0.784  0.805  0.061  1.0
  O  O11  1  0.720  0.297  0.473  1.0
  O  O12  1  0.297  0.721  0.968  1.0
  O  O13  1  0.191  0.212  0.557  1.0
  O  O14  1  0.703  0.279  0.032  1.0
  O  O15  1  0.809  0.788  0.443  1.0
  O  O16  1  0.397  0.003  0.239  1.0
  O  O17  1  0.062  0.438  0.260  1.0
  O  O18  1  0.603  0.997  0.761  1.0
  O  O19  1  0.938  0.562  0.740  1.0
[/CIF]
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