The material structure described by Li2Zr2O5 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. Zr(1) is bonded to one O(1), one O(3), one O(4), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. There are four 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 one Li(1) and three equivalent Zr(1) atoms to form distorted OLiZr3 trigonal pyramids that share  a cornercorner with one O(3)Li4Zr2 octahedra, corners with four equivalent O(2)LiZr3 trigonal pyramids, edges with two equivalent O(3)Li4Zr2 octahedra, and  an edgeedge with one O(2)LiZr3 trigonal pyramid. The corner-sharing octahedral tilt angles are 89°. In the third O site, O(3) is bonded to four equivalent Li(1) and two equivalent Zr(1) atoms to form distorted OLi4Zr2 octahedra that share corners with two equivalent O(2)LiZr3 trigonal pyramids, edges with two equivalent O(3)Li4Zr2 octahedra, and edges with four equivalent O(2)LiZr3 trigonal pyramids. In the fourth O site, O(4) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_Li2Zr2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.631
_cell_length_b   5.631
_cell_length_c   7.608
_cell_angle_alpha   71.918
_cell_angle_beta   71.918
_cell_angle_gamma   72.002
_symmetry_Int_Tables_number   1
_cell_volume   211.897
_cell_formula_units_Z   2
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
  Li  Li0  1  0.781  0.185  0.501  1.0
  Li  Li1  1  0.185  0.781  0.001  1.0
  Li  Li2  1  0.815  0.219  0.999  1.0
  Li  Li3  1  0.219  0.815  0.499  1.0
  Zr  Zr4  1  0.223  0.279  0.621  1.0
  Zr  Zr5  1  0.279  0.223  0.121  1.0
  Zr  Zr6  1  0.721  0.777  0.879  1.0
  Zr  Zr7  1  0.777  0.721  0.379  1.0
  O  O8  1  0.000  0.500  0.000  1.0
  O  O9  1  0.930  0.639  0.628  1.0
  O  O10  1  0.639  0.930  0.128  1.0
  O  O11  1  0.938  0.062  0.750  1.0
  O  O12  1  0.500  0.500  0.500  1.0
  O  O13  1  0.062  0.938  0.250  1.0
  O  O14  1  0.500  0.500  0.000  1.0
  O  O15  1  0.361  0.070  0.872  1.0
  O  O16  1  0.070  0.361  0.372  1.0
  O  O17  1  0.500  0.000  0.500  1.0
[/CIF]
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The material structure described by Li2Zr2O5 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. Zr(1) is bonded to one O(1), one O(3), one O(4), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. There are four 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 one Li(1) and three equivalent Zr(1) atoms to form distorted OLiZr3 trigonal pyramids that share  a cornercorner with one O(3)Li4Zr2 octahedra, corners with four equivalent O(2)LiZr3 trigonal pyramids, edges with two equivalent O(3)Li4Zr2 octahedra, and  an edgeedge with one O(2)LiZr3 trigonal pyramid. The corner-sharing octahedral tilt angles are 89°. In the third O site, O(3) is bonded to four equivalent Li(1) and two equivalent Zr(1) atoms to form distorted OLi4Zr2 octahedra that share corners with two equivalent O(2)LiZr3 trigonal pyramids, edges with two equivalent O(3)Li4Zr2 octahedra, and edges with four equivalent O(2)LiZr3 trigonal pyramids. In the fourth O site, O(4) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_Li2Zr2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.631
_cell_length_b   5.631
_cell_length_c   7.608
_cell_angle_alpha   71.918
_cell_angle_beta   71.918
_cell_angle_gamma   72.002
_symmetry_Int_Tables_number   1
_cell_volume   211.897
_cell_formula_units_Z   2
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
  Li  Li0  1  0.781  0.185  0.501  1.0
  Li  Li1  1  0.185  0.781  0.001  1.0
  Li  Li2  1  0.815  0.219  0.999  1.0
  Li  Li3  1  0.219  0.815  0.499  1.0
  Zr  Zr4  1  0.223  0.279  0.621  1.0
  Zr  Zr5  1  0.279  0.223  0.121  1.0
  Zr  Zr6  1  0.721  0.777  0.879  1.0
  Zr  Zr7  1  0.777  0.721  0.379  1.0
  O  O8  1  0.000  0.500  0.000  1.0
  O  O9  1  0.930  0.639  0.628  1.0
  O  O10  1  0.639  0.930  0.128  1.0
  O  O11  1  0.938  0.062  0.750  1.0
  O  O12  1  0.500  0.500  0.500  1.0
  O  O13  1  0.062  0.938  0.250  1.0
  O  O14  1  0.500  0.500  0.000  1.0
  O  O15  1  0.361  0.070  0.872  1.0
  O  O16  1  0.070  0.361  0.372  1.0
  O  O17  1  0.500  0.000  0.500  1.0
[/CIF]
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