The material structure described by BaCaZr4O12 crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(5) atoms. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Zr(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 4-32°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Ca(1), and two equivalent Zr(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1) and two equivalent Zr(1) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Ba(1) and two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_BaCaZr4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.905
_cell_length_b   5.905
_cell_length_c   8.287
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.824
_symmetry_Int_Tables_number   1
_cell_volume   288.927
_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  0.520  0.480  0.500  1.0
  Ca  Ca1  1  0.976  0.024  0.000  1.0
  Zr  Zr2  1  0.487  0.990  0.243  1.0
  Zr  Zr3  1  0.487  0.990  0.757  1.0
  Zr  Zr4  1  0.010  0.513  0.757  1.0
  Zr  Zr5  1  0.010  0.513  0.243  1.0
  O  O6  1  0.279  0.278  0.252  1.0
  O  O7  1  0.722  0.721  0.252  1.0
  O  O8  1  0.722  0.721  0.748  1.0
  O  O9  1  0.279  0.278  0.748  1.0
  O  O10  1  0.203  0.797  0.193  1.0
  O  O11  1  0.770  0.230  0.262  1.0
  O  O12  1  0.770  0.230  0.738  1.0
  O  O13  1  0.203  0.797  0.807  1.0
  O  O14  1  0.578  0.019  0.000  1.0
  O  O15  1  0.484  0.977  0.500  1.0
  O  O16  1  0.981  0.422  0.000  1.0
  O  O17  1  0.023  0.516  0.500  1.0
[/CIF]
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The material structure described by BaCaZr4O12 crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(5) atoms. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Zr(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 4-32°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Ca(1), and two equivalent Zr(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1) and two equivalent Zr(1) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Ba(1) and two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_BaCaZr4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.905
_cell_length_b   5.905
_cell_length_c   8.287
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.824
_symmetry_Int_Tables_number   1
_cell_volume   288.927
_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  0.520  0.480  0.500  1.0
  Ca  Ca1  1  0.976  0.024  0.000  1.0
  Zr  Zr2  1  0.487  0.990  0.243  1.0
  Zr  Zr3  1  0.487  0.990  0.757  1.0
  Zr  Zr4  1  0.010  0.513  0.757  1.0
  Zr  Zr5  1  0.010  0.513  0.243  1.0
  O  O6  1  0.279  0.278  0.252  1.0
  O  O7  1  0.722  0.721  0.252  1.0
  O  O8  1  0.722  0.721  0.748  1.0
  O  O9  1  0.279  0.278  0.748  1.0
  O  O10  1  0.203  0.797  0.193  1.0
  O  O11  1  0.770  0.230  0.262  1.0
  O  O12  1  0.770  0.230  0.738  1.0
  O  O13  1  0.203  0.797  0.807  1.0
  O  O14  1  0.578  0.019  0.000  1.0
  O  O15  1  0.484  0.977  0.500  1.0
  O  O16  1  0.981  0.422  0.000  1.0
  O  O17  1  0.023  0.516  0.500  1.0
[/CIF]
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