The structure described by BaCaCeZrO6 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 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 Zr(2)O6 octahedra and corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-35°. 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 Zr(1)O6 octahedra and corners with four equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-35°. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form ZrO6 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 24-35°. In the second Zr site, Zr(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form ZrO6 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 23-35°. 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 Zr(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 Zr(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 Zr(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 Zr(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), one Ce(2), and one Zr(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Ce(1), and one Zr(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCaCeZrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.974
_cell_length_b   6.047
_cell_length_c   8.544
_cell_angle_alpha   90.271
_cell_angle_beta   90.247
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   308.617
_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  0.507  0.532  0.250  1.0
  Ba  Ba1  1  0.493  0.468  0.750  1.0
  Ca  Ca2  1  0.993  0.037  0.252  1.0
  Ca  Ca3  1  0.007  0.963  0.748  1.0
  Ce  Ce4  1  0.000  0.500  0.000  1.0
  Ce  Ce5  1  0.500  0.000  0.500  1.0
  Zr  Zr6  1  0.500  0.000  0.000  1.0
  Zr  Zr7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.212  0.195  0.938  1.0
  O  O9  1  0.285  0.703  0.529  1.0
  O  O10  1  0.788  0.805  0.062  1.0
  O  O11  1  0.715  0.297  0.471  1.0
  O  O12  1  0.298  0.717  0.966  1.0
  O  O13  1  0.191  0.208  0.559  1.0
  O  O14  1  0.702  0.283  0.034  1.0
  O  O15  1  0.809  0.792  0.441  1.0
  O  O16  1  0.393  0.000  0.242  1.0
  O  O17  1  0.065  0.435  0.259  1.0
  O  O18  1  0.607  1.000  0.758  1.0
  O  O19  1  0.935  0.565  0.741  1.0
[/CIF]
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The structure described by BaCaCeZrO6 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 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 Zr(2)O6 octahedra and corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-35°. 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 Zr(1)O6 octahedra and corners with four equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-35°. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form ZrO6 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 24-35°. In the second Zr site, Zr(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form ZrO6 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 23-35°. 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 Zr(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 Zr(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 Zr(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 Zr(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), one Ce(2), and one Zr(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Ce(1), and one Zr(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCaCeZrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.974
_cell_length_b   6.047
_cell_length_c   8.544
_cell_angle_alpha   90.271
_cell_angle_beta   90.247
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   308.617
_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  0.507  0.532  0.250  1.0
  Ba  Ba1  1  0.493  0.468  0.750  1.0
  Ca  Ca2  1  0.993  0.037  0.252  1.0
  Ca  Ca3  1  0.007  0.963  0.748  1.0
  Ce  Ce4  1  0.000  0.500  0.000  1.0
  Ce  Ce5  1  0.500  0.000  0.500  1.0
  Zr  Zr6  1  0.500  0.000  0.000  1.0
  Zr  Zr7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.212  0.195  0.938  1.0
  O  O9  1  0.285  0.703  0.529  1.0
  O  O10  1  0.788  0.805  0.062  1.0
  O  O11  1  0.715  0.297  0.471  1.0
  O  O12  1  0.298  0.717  0.966  1.0
  O  O13  1  0.191  0.208  0.559  1.0
  O  O14  1  0.702  0.283  0.034  1.0
  O  O15  1  0.809  0.792  0.441  1.0
  O  O16  1  0.393  0.000  0.242  1.0
  O  O17  1  0.065  0.435  0.259  1.0
  O  O18  1  0.607  1.000  0.758  1.0
  O  O19  1  0.935  0.565  0.741  1.0
[/CIF]
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