The compound described by BaZr2O6Sn crystallizes in the orthorhombic Cmmm space group. The structure consists of two 7440-31-5 atoms inside a BaZr2O6 framework. In the BaZr2O6 framework, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ZrO6 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 0-11°. 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) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(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 two equivalent Ba(1) and two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_BaZr2SnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.236
_cell_length_b   5.961
_cell_length_c   5.961
_cell_angle_alpha   89.614
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   150.496
_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  0.000  0.000  1.0
  Zr  Zr1  1  0.000  0.000  0.500  1.0
  Zr  Zr2  1  0.000  0.500  0.000  1.0
  Sn  Sn3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.500  0.000  0.500  1.0
  O  O5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.000  0.275  0.725  1.0
  O  O7  1  0.000  0.725  0.275  1.0
  O  O8  1  0.000  0.775  0.775  1.0
  O  O9  1  0.000  0.225  0.225  1.0
[/CIF]
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The compound described by BaZr2O6Sn crystallizes in the orthorhombic Cmmm space group. The structure consists of two 7440-31-5 atoms inside a BaZr2O6 framework. In the BaZr2O6 framework, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Zr(1)O6 octahedra. Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ZrO6 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 0-11°. 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) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(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 two equivalent Ba(1) and two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_BaZr2SnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.236
_cell_length_b   5.961
_cell_length_c   5.961
_cell_angle_alpha   89.614
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   150.496
_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  0.000  0.000  1.0
  Zr  Zr1  1  0.000  0.000  0.500  1.0
  Zr  Zr2  1  0.000  0.500  0.000  1.0
  Sn  Sn3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.500  0.000  0.500  1.0
  O  O5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.000  0.275  0.725  1.0
  O  O7  1  0.000  0.725  0.275  1.0
  O  O8  1  0.000  0.775  0.775  1.0
  O  O9  1  0.000  0.225  0.225  1.0
[/CIF]
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