The material described by LiSr2ZrCrO6 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 3-coordinate geometry to one Sr(2), one O(1), one O(4), and one O(5) atom. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(6), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. In the second Sr site, Sr(2) is bonded in a 10-coordinate geometry to one Li(1), one O(1), one O(4), one O(5), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. 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 distorted ZrO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. Cr(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 CrO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. There are six 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 distorted linear geometry to one Sr(1), two equivalent Sr(2), one Zr(1), and one Cr(1) atom. In the fourth O site, O(4) 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 fifth O site, O(5) 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 sixth O site, O(6) 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 Crystallographic Information File (CIF) [CIF]
data_Sr2LiZrCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.107
_cell_length_b   5.691
_cell_length_c   6.104
_cell_angle_alpha   90.011
_cell_angle_beta   124.381
_cell_angle_gamma   117.796
_symmetry_Int_Tables_number   1
_cell_volume   144.441
_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  0.519  0.257  0.734  1.0
  Sr  Sr1  1  0.590  0.793  0.199  1.0
  Li  Li2  1  0.268  0.632  0.358  1.0
  Zr  Zr3  1  0.959  0.479  0.519  1.0
  Cr  Cr4  1  0.993  0.996  0.002  1.0
  O  O5  1  0.985  0.241  0.251  1.0
  O  O6  1  0.994  0.754  0.765  1.0
  O  O7  1  0.474  0.239  0.261  1.0
  O  O8  1  0.492  0.744  0.750  1.0
  O  O9  1  0.986  0.742  0.249  1.0
  O  O10  1  0.989  0.242  0.767  1.0
[/CIF]
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The material described by LiSr2ZrCrO6 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 3-coordinate geometry to one Sr(2), one O(1), one O(4), and one O(5) atom. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(6), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. In the second Sr site, Sr(2) is bonded in a 10-coordinate geometry to one Li(1), one O(1), one O(4), one O(5), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. 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 distorted ZrO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. Cr(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 CrO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. There are six 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 distorted linear geometry to one Sr(1), two equivalent Sr(2), one Zr(1), and one Cr(1) atom. In the fourth O site, O(4) 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 fifth O site, O(5) 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 sixth O site, O(6) 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 Crystallographic Information File (CIF) [CIF]
data_Sr2LiZrCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.107
_cell_length_b   5.691
_cell_length_c   6.104
_cell_angle_alpha   90.011
_cell_angle_beta   124.381
_cell_angle_gamma   117.796
_symmetry_Int_Tables_number   1
_cell_volume   144.441
_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  0.519  0.257  0.734  1.0
  Sr  Sr1  1  0.590  0.793  0.199  1.0
  Li  Li2  1  0.268  0.632  0.358  1.0
  Zr  Zr3  1  0.959  0.479  0.519  1.0
  Cr  Cr4  1  0.993  0.996  0.002  1.0
  O  O5  1  0.985  0.241  0.251  1.0
  O  O6  1  0.994  0.754  0.765  1.0
  O  O7  1  0.474  0.239  0.261  1.0
  O  O8  1  0.492  0.744  0.750  1.0
  O  O9  1  0.986  0.742  0.249  1.0
  O  O10  1  0.989  0.242  0.767  1.0
[/CIF]
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