The crystal structure described by BaSrZr2O6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. Sr(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. Zr(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Sr(1), and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_BaSrZr2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.226
_cell_length_b   4.226
_cell_length_c   8.452
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   150.973
_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  0.500  0.500  0.000  1.0
  Sr  Sr1  1  0.500  0.500  0.500  1.0
  Zr  Zr2  1  0.000  0.000  0.747  1.0
  Zr  Zr3  1  0.000  0.000  0.253  1.0
  O  O4  1  0.500  0.000  0.744  1.0
  O  O5  1  0.500  0.000  0.256  1.0
  O  O6  1  0.000  0.000  0.500  1.0
  O  O7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.000  0.500  0.744  1.0
  O  O9  1  0.000  0.500  0.256  1.0
[/CIF]
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The crystal structure described by BaSrZr2O6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. Sr(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. Zr(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Sr(1), and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_BaSrZr2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.226
_cell_length_b   4.226
_cell_length_c   8.452
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   150.973
_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  0.500  0.500  0.000  1.0
  Sr  Sr1  1  0.500  0.500  0.500  1.0
  Zr  Zr2  1  0.000  0.000  0.747  1.0
  Zr  Zr3  1  0.000  0.000  0.253  1.0
  O  O4  1  0.500  0.000  0.744  1.0
  O  O5  1  0.500  0.000  0.256  1.0
  O  O6  1  0.000  0.000  0.500  1.0
  O  O7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.000  0.500  0.744  1.0
  O  O9  1  0.000  0.500  0.256  1.0
[/CIF]
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