The structure described by LiBaZrO3 crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded in a square co-planar geometry to two equivalent Ba(1) and four equivalent O(1) atoms. Ba(1) is bonded in a 6-coordinate geometry to two equivalent Li(1) and four equivalent O(2) atoms. Zr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Zr(1) atoms to form a mixture of corner and edge-sharing OBa4Zr2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_BaLiZrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.043
_cell_length_b   4.181
_cell_length_c   4.181
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   88.152
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Zr  Zr2  1  0.500  0.500  0.500  1.0
  O  O3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.500  0.500  0.000  1.0
  O  O5  1  0.000  0.500  0.500  1.0
[/CIF]
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The structure described by LiBaZrO3 crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded in a square co-planar geometry to two equivalent Ba(1) and four equivalent O(1) atoms. Ba(1) is bonded in a 6-coordinate geometry to two equivalent Li(1) and four equivalent O(2) atoms. Zr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Zr(1) atoms to form a mixture of corner and edge-sharing OBa4Zr2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_BaLiZrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.043
_cell_length_b   4.181
_cell_length_c   4.181
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   88.152
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Zr  Zr2  1  0.500  0.500  0.500  1.0
  O  O3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.500  0.500  0.000  1.0
  O  O5  1  0.000  0.500  0.500  1.0
[/CIF]
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