The material described by LiSr2ZrCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. Li(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Zr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Sr(1), one Zr(1), and one Cr(1) atom to form a mixture of distorted face, edge, and corner-sharing OSr2LiZrCr trigonal bipyramids. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1), one Zr(1), and one Cr(1) atom. is represented by the CIF file [CIF]
data_Sr2LiZrCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.920
_cell_length_b   5.765
_cell_length_c   5.701
_cell_angle_alpha   90.001
_cell_angle_beta   118.785
_cell_angle_gamma   119.140
_symmetry_Int_Tables_number   1
_cell_volume   141.793
_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
  Sr  Sr0  1  0.403  0.202  0.702  1.0
  Sr  Sr1  1  0.597  0.798  0.298  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Zr  Zr3  1  0.000  0.500  0.500  1.0
  Cr  Cr4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.000  0.247  0.242  1.0
  O  O6  1  0.000  0.753  0.758  1.0
  O  O7  1  0.495  0.248  0.248  1.0
  O  O8  1  0.505  0.752  0.752  1.0
  O  O9  1  0.000  0.754  0.242  1.0
  O  O10  1  0.000  0.246  0.758  1.0
[/CIF]
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The material described by LiSr2ZrCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. Li(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Zr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Sr(1), one Zr(1), and one Cr(1) atom to form a mixture of distorted face, edge, and corner-sharing OSr2LiZrCr trigonal bipyramids. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1), one Zr(1), and one Cr(1) atom. is represented by the CIF file [CIF]
data_Sr2LiZrCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.920
_cell_length_b   5.765
_cell_length_c   5.701
_cell_angle_alpha   90.001
_cell_angle_beta   118.785
_cell_angle_gamma   119.140
_symmetry_Int_Tables_number   1
_cell_volume   141.793
_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
  Sr  Sr0  1  0.403  0.202  0.702  1.0
  Sr  Sr1  1  0.597  0.798  0.298  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Zr  Zr3  1  0.000  0.500  0.500  1.0
  Cr  Cr4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.000  0.247  0.242  1.0
  O  O6  1  0.000  0.753  0.758  1.0
  O  O7  1  0.495  0.248  0.248  1.0
  O  O8  1  0.505  0.752  0.752  1.0
  O  O9  1  0.000  0.754  0.242  1.0
  O  O10  1  0.000  0.246  0.758  1.0
[/CIF]
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