The material described by BaCaZr2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Imm2 space group. Ba(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), and eight equivalent O(3) atoms. Ca(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(3) atoms. Zr(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 19-34°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ca(1), and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), and two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCaZr2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.876
_cell_length_b   5.882
_cell_length_c   5.882
_cell_angle_alpha   60.835
_cell_angle_beta   60.029
_cell_angle_gamma   60.029
_symmetry_Int_Tables_number   1
_cell_volume   144.688
_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  0.502  0.000  0.000  1.0
  Ca  Ca1  1  0.971  0.500  0.500  1.0
  Zr  Zr2  1  0.748  0.251  0.251  1.0
  Zr  Zr3  1  0.250  0.749  0.749  1.0
  O  O4  1  0.391  0.500  0.500  1.0
  O  O5  1  0.057  0.000  0.000  1.0
  O  O6  1  0.974  0.528  0.063  1.0
  O  O7  1  0.566  0.937  0.472  1.0
  O  O8  1  0.566  0.472  0.937  1.0
  O  O9  1  0.974  0.063  0.528  1.0
[/CIF]
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The material described by BaCaZr2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Imm2 space group. Ba(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), and eight equivalent O(3) atoms. Ca(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(3) atoms. Zr(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 19-34°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Ca(1), and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), and two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCaZr2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.876
_cell_length_b   5.882
_cell_length_c   5.882
_cell_angle_alpha   60.835
_cell_angle_beta   60.029
_cell_angle_gamma   60.029
_symmetry_Int_Tables_number   1
_cell_volume   144.688
_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  0.502  0.000  0.000  1.0
  Ca  Ca1  1  0.971  0.500  0.500  1.0
  Zr  Zr2  1  0.748  0.251  0.251  1.0
  Zr  Zr3  1  0.250  0.749  0.749  1.0
  O  O4  1  0.391  0.500  0.500  1.0
  O  O5  1  0.057  0.000  0.000  1.0
  O  O6  1  0.974  0.528  0.063  1.0
  O  O7  1  0.566  0.937  0.472  1.0
  O  O8  1  0.566  0.472  0.937  1.0
  O  O9  1  0.974  0.063  0.528  1.0
[/CIF]
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