The crystal structure described by BaSrHfZrO6 crystallizes in the monoclinic P2_1 space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(6) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Hf(1)O6 octahedra, and faces with four equivalent Zr(1)O6 octahedra. Sr(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(5) atoms. Hf(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form HfO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 11-18°. Zr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form ZrO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 11-18°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Hf(1), and one Zr(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Hf(1), and one Zr(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Hf(1), and one Zr(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Hf(1), and one Zr(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to four equivalent Sr(1), one Hf(1), and one Zr(1) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Hf(1), and one Zr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrHfZrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.918
_cell_length_b   5.918
_cell_length_c   8.370
_cell_angle_alpha   90.000
_cell_angle_beta   89.987
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   293.135
_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  0.246  0.493  0.500  1.0
  Ba  Ba1  1  0.754  0.993  0.500  1.0
  Sr  Sr2  1  0.248  0.510  0.000  1.0
  Sr  Sr3  1  0.752  0.010  1.000  1.0
  Hf  Hf4  1  0.750  0.500  0.755  1.0
  Hf  Hf5  1  0.250  0.000  0.245  1.0
  Zr  Zr6  1  0.250  0.000  0.755  1.0
  Zr  Zr7  1  0.750  0.500  0.245  1.0
  O  O8  1  0.979  0.233  0.736  1.0
  O  O9  1  0.021  0.733  0.264  1.0
  O  O10  1  0.522  0.768  0.781  1.0
  O  O11  1  0.478  0.268  0.219  1.0
  O  O12  1  0.017  0.729  0.736  1.0
  O  O13  1  0.983  0.229  0.264  1.0
  O  O14  1  0.482  0.272  0.781  1.0
  O  O15  1  0.518  0.772  0.219  1.0
  O  O16  1  0.197  0.992  0.002  1.0
  O  O17  1  0.803  0.492  0.998  1.0
  O  O18  1  0.284  0.002  0.498  1.0
  O  O19  1  0.716  0.502  0.502  1.0
[/CIF]
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The crystal structure described by BaSrHfZrO6 crystallizes in the monoclinic P2_1 space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(6) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Hf(1)O6 octahedra, and faces with four equivalent Zr(1)O6 octahedra. Sr(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(5) atoms. Hf(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form HfO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 11-18°. Zr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form ZrO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 11-18°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Hf(1), and one Zr(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Hf(1), and one Zr(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Hf(1), and one Zr(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Hf(1), and one Zr(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to four equivalent Sr(1), one Hf(1), and one Zr(1) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Hf(1), and one Zr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrHfZrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.918
_cell_length_b   5.918
_cell_length_c   8.370
_cell_angle_alpha   90.000
_cell_angle_beta   89.987
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   293.135
_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  0.246  0.493  0.500  1.0
  Ba  Ba1  1  0.754  0.993  0.500  1.0
  Sr  Sr2  1  0.248  0.510  0.000  1.0
  Sr  Sr3  1  0.752  0.010  1.000  1.0
  Hf  Hf4  1  0.750  0.500  0.755  1.0
  Hf  Hf5  1  0.250  0.000  0.245  1.0
  Zr  Zr6  1  0.250  0.000  0.755  1.0
  Zr  Zr7  1  0.750  0.500  0.245  1.0
  O  O8  1  0.979  0.233  0.736  1.0
  O  O9  1  0.021  0.733  0.264  1.0
  O  O10  1  0.522  0.768  0.781  1.0
  O  O11  1  0.478  0.268  0.219  1.0
  O  O12  1  0.017  0.729  0.736  1.0
  O  O13  1  0.983  0.229  0.264  1.0
  O  O14  1  0.482  0.272  0.781  1.0
  O  O15  1  0.518  0.772  0.219  1.0
  O  O16  1  0.197  0.992  0.002  1.0
  O  O17  1  0.803  0.492  0.998  1.0
  O  O18  1  0.284  0.002  0.498  1.0
  O  O19  1  0.716  0.502  0.502  1.0
[/CIF]
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