The crystal structure described by LiSr2ZrCrO6 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a distorted trigonal non-coplanar geometry to one Sr(2), one O(3), and two equivalent O(1) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. In the second Sr site, Sr(2) is bonded in a 10-coordinate geometry to one Li(1), one O(3), two equivalent O(1), two equivalent O(4), and four equivalent O(2) atoms. Zr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. Cr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted CrO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Sr(2), two equivalent Sr(1), one Zr(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Sr(1), two equivalent Sr(2), one Zr(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Sr(2), two equivalent Sr(1), one Zr(1), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Sr(1), two equivalent Sr(2), one Zr(1), and one Cr(1) atom. is represented by the CIF card [CIF]
data_Sr2LiZrCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.689
_cell_length_b   6.094
_cell_length_c   5.689
_cell_angle_alpha   90.000
_cell_angle_beta   119.991
_cell_angle_gamma   117.790
_symmetry_Int_Tables_number   1
_cell_volume   143.969
_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  0.526  0.289  0.763  1.0
  Sr  Sr1  1  0.588  0.882  0.294  1.0
  Li  Li2  1  0.260  0.391  0.130  1.0
  Zr  Zr3  1  0.008  0.512  0.504  1.0
  Cr  Cr4  1  0.971  0.957  0.986  1.0
  O  O5  1  0.986  0.225  0.239  1.0
  O  O6  1  0.980  0.729  0.749  1.0
  O  O7  1  0.479  0.226  0.240  1.0
  O  O8  1  0.498  0.727  0.749  1.0
  O  O9  1  0.980  0.728  0.230  1.0
  O  O10  1  0.986  0.225  0.747  1.0
[/CIF]
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The crystal structure described by LiSr2ZrCrO6 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a distorted trigonal non-coplanar geometry to one Sr(2), one O(3), and two equivalent O(1) atoms. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. In the second Sr site, Sr(2) is bonded in a 10-coordinate geometry to one Li(1), one O(3), two equivalent O(1), two equivalent O(4), and four equivalent O(2) atoms. Zr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. Cr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted CrO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Sr(2), two equivalent Sr(1), one Zr(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Sr(1), two equivalent Sr(2), one Zr(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Sr(2), two equivalent Sr(1), one Zr(1), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Sr(1), two equivalent Sr(2), one Zr(1), and one Cr(1) atom. is represented by the CIF card [CIF]
data_Sr2LiZrCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.689
_cell_length_b   6.094
_cell_length_c   5.689
_cell_angle_alpha   90.000
_cell_angle_beta   119.991
_cell_angle_gamma   117.790
_symmetry_Int_Tables_number   1
_cell_volume   143.969
_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  0.526  0.289  0.763  1.0
  Sr  Sr1  1  0.588  0.882  0.294  1.0
  Li  Li2  1  0.260  0.391  0.130  1.0
  Zr  Zr3  1  0.008  0.512  0.504  1.0
  Cr  Cr4  1  0.971  0.957  0.986  1.0
  O  O5  1  0.986  0.225  0.239  1.0
  O  O6  1  0.980  0.729  0.749  1.0
  O  O7  1  0.479  0.226  0.240  1.0
  O  O8  1  0.498  0.727  0.749  1.0
  O  O9  1  0.980  0.728  0.230  1.0
  O  O10  1  0.986  0.225  0.747  1.0
[/CIF]
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