The material structure described by Li2Zr2O5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(5) and three equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), and three equivalent O(5) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), and three equivalent O(2) atoms. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to one O(2), one O(5), two equivalent O(3), and two equivalent O(4) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), three equivalent Li(1), and one Zr(1) atom to form distorted OLi4Zr trigonal bipyramids that share corners with three equivalent O(2)Zr4 tetrahedra, corners with two equivalent O(1)Li4Zr trigonal bipyramids, corners with two equivalent O(5)Li4Zr trigonal bipyramids, edges with two equivalent O(1)Li4Zr trigonal bipyramids, and edges with two equivalent O(5)Li4Zr trigonal bipyramids. In the second O site, O(2) is bonded to one Zr(2) and three equivalent Zr(1) atoms to form distorted OZr4 tetrahedra that share corners with two equivalent O(2)Zr4 tetrahedra,  a cornercorner with one O(5)Li4Zr trigonal bipyramid, corners with three equivalent O(1)Li4Zr trigonal bipyramids, and edges with two equivalent O(2)Zr4 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Zr(1), and two equivalent Zr(2) atoms. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Zr(1) and two equivalent Zr(2) atoms. In the fifth O site, O(5) is bonded to one Li(1), three equivalent Li(2), and one Zr(2) atom to form OLi4Zr trigonal bipyramids that share  a cornercorner with one O(2)Zr4 tetrahedra, corners with two equivalent O(1)Li4Zr trigonal bipyramids, corners with two equivalent O(5)Li4Zr trigonal bipyramids, edges with two equivalent O(1)Li4Zr trigonal bipyramids, and edges with two equivalent O(5)Li4Zr trigonal bipyramids. is represented by the CIF card [CIF]
data_Li2Zr2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.931
_cell_length_b   10.375
_cell_length_c   13.143
_cell_angle_alpha   56.429
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   446.568
_cell_formula_units_Z   4
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  0.260  0.046  0.048  1.0
  Li  Li1  1  0.297  0.924  0.330  1.0
  Li  Li2  1  0.797  0.076  0.170  1.0
  Li  Li3  1  0.760  0.954  0.452  1.0
  Li  Li4  1  0.240  0.046  0.548  1.0
  Li  Li5  1  0.203  0.924  0.830  1.0
  Li  Li6  1  0.703  0.076  0.670  1.0
  Li  Li7  1  0.740  0.954  0.952  1.0
  Zr  Zr8  1  0.685  0.331  0.855  1.0
  Zr  Zr9  1  0.861  0.669  0.364  1.0
  Zr  Zr10  1  0.185  0.669  0.645  1.0
  Zr  Zr11  1  0.639  0.669  0.864  1.0
  Zr  Zr12  1  0.361  0.331  0.136  1.0
  Zr  Zr13  1  0.815  0.331  0.355  1.0
  Zr  Zr14  1  0.139  0.331  0.636  1.0
  Zr  Zr15  1  0.315  0.669  0.145  1.0
  O  O16  1  0.748  0.115  0.989  1.0
  O  O17  1  0.176  0.386  0.786  1.0
  O  O18  1  0.340  0.709  0.291  1.0
  O  O19  1  0.134  0.587  0.532  1.0
  O  O20  1  0.634  0.413  0.968  1.0
  O  O21  1  0.799  0.876  0.339  1.0
  O  O22  1  0.676  0.614  0.714  1.0
  O  O23  1  0.248  0.885  0.511  1.0
  O  O24  1  0.299  0.124  0.161  1.0
  O  O25  1  0.160  0.709  0.791  1.0
  O  O26  1  0.840  0.291  0.209  1.0
  O  O27  1  0.701  0.876  0.839  1.0
  O  O28  1  0.752  0.115  0.489  1.0
  O  O29  1  0.324  0.386  0.286  1.0
  O  O30  1  0.201  0.124  0.661  1.0
  O  O31  1  0.366  0.587  0.032  1.0
  O  O32  1  0.866  0.413  0.468  1.0
  O  O33  1  0.660  0.291  0.709  1.0
  O  O34  1  0.824  0.614  0.214  1.0
  O  O35  1  0.252  0.885  0.011  1.0
[/CIF]
.
The material structure described by Li2Zr2O5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(5) and three equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), and three equivalent O(5) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), and three equivalent O(2) atoms. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to one O(2), one O(5), two equivalent O(3), and two equivalent O(4) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), three equivalent Li(1), and one Zr(1) atom to form distorted OLi4Zr trigonal bipyramids that share corners with three equivalent O(2)Zr4 tetrahedra, corners with two equivalent O(1)Li4Zr trigonal bipyramids, corners with two equivalent O(5)Li4Zr trigonal bipyramids, edges with two equivalent O(1)Li4Zr trigonal bipyramids, and edges with two equivalent O(5)Li4Zr trigonal bipyramids. In the second O site, O(2) is bonded to one Zr(2) and three equivalent Zr(1) atoms to form distorted OZr4 tetrahedra that share corners with two equivalent O(2)Zr4 tetrahedra,  a cornercorner with one O(5)Li4Zr trigonal bipyramid, corners with three equivalent O(1)Li4Zr trigonal bipyramids, and edges with two equivalent O(2)Zr4 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Zr(1), and two equivalent Zr(2) atoms. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Zr(1) and two equivalent Zr(2) atoms. In the fifth O site, O(5) is bonded to one Li(1), three equivalent Li(2), and one Zr(2) atom to form OLi4Zr trigonal bipyramids that share  a cornercorner with one O(2)Zr4 tetrahedra, corners with two equivalent O(1)Li4Zr trigonal bipyramids, corners with two equivalent O(5)Li4Zr trigonal bipyramids, edges with two equivalent O(1)Li4Zr trigonal bipyramids, and edges with two equivalent O(5)Li4Zr trigonal bipyramids. is represented by the CIF card [CIF]
data_Li2Zr2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.931
_cell_length_b   10.375
_cell_length_c   13.143
_cell_angle_alpha   56.429
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   446.568
_cell_formula_units_Z   4
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  0.260  0.046  0.048  1.0
  Li  Li1  1  0.297  0.924  0.330  1.0
  Li  Li2  1  0.797  0.076  0.170  1.0
  Li  Li3  1  0.760  0.954  0.452  1.0
  Li  Li4  1  0.240  0.046  0.548  1.0
  Li  Li5  1  0.203  0.924  0.830  1.0
  Li  Li6  1  0.703  0.076  0.670  1.0
  Li  Li7  1  0.740  0.954  0.952  1.0
  Zr  Zr8  1  0.685  0.331  0.855  1.0
  Zr  Zr9  1  0.861  0.669  0.364  1.0
  Zr  Zr10  1  0.185  0.669  0.645  1.0
  Zr  Zr11  1  0.639  0.669  0.864  1.0
  Zr  Zr12  1  0.361  0.331  0.136  1.0
  Zr  Zr13  1  0.815  0.331  0.355  1.0
  Zr  Zr14  1  0.139  0.331  0.636  1.0
  Zr  Zr15  1  0.315  0.669  0.145  1.0
  O  O16  1  0.748  0.115  0.989  1.0
  O  O17  1  0.176  0.386  0.786  1.0
  O  O18  1  0.340  0.709  0.291  1.0
  O  O19  1  0.134  0.587  0.532  1.0
  O  O20  1  0.634  0.413  0.968  1.0
  O  O21  1  0.799  0.876  0.339  1.0
  O  O22  1  0.676  0.614  0.714  1.0
  O  O23  1  0.248  0.885  0.511  1.0
  O  O24  1  0.299  0.124  0.161  1.0
  O  O25  1  0.160  0.709  0.791  1.0
  O  O26  1  0.840  0.291  0.209  1.0
  O  O27  1  0.701  0.876  0.839  1.0
  O  O28  1  0.752  0.115  0.489  1.0
  O  O29  1  0.324  0.386  0.286  1.0
  O  O30  1  0.201  0.124  0.661  1.0
  O  O31  1  0.366  0.587  0.032  1.0
  O  O32  1  0.866  0.413  0.468  1.0
  O  O33  1  0.660  0.291  0.709  1.0
  O  O34  1  0.824  0.614  0.214  1.0
  O  O35  1  0.252  0.885  0.011  1.0
[/CIF]
.