The material structure described by Li2Zr2O5 crystallizes in the orthorhombic Pnna space group. Li(1) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(2) atoms. Zr(1) is bonded to one O(1), one O(2), one O(3), and three equivalent O(4) atoms to form a mixture of distorted corner, face, and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 18-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Zr(1) atoms. In the second O site, O(2) is bonded to four equivalent Li(1) and two equivalent Zr(1) atoms to form distorted OLi4Zr2 octahedra that share edges with two equivalent O(2)Li4Zr2 octahedra and edges with three equivalent O(3)Li2Zr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Li(1) and two equivalent Zr(1) atoms to form distorted edge-sharing OLi2Zr2 tetrahedra. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to three equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_Li2Zr2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.604
_cell_length_b   8.201
_cell_length_c   11.365
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   522.307
_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  0.050  0.413  0.088  1.0
  Li  Li1  1  0.050  0.087  0.412  1.0
  Li  Li2  1  0.450  0.413  0.912  1.0
  Li  Li3  1  0.450  0.087  0.588  1.0
  Li  Li4  1  0.950  0.587  0.912  1.0
  Li  Li5  1  0.950  0.913  0.588  1.0
  Li  Li6  1  0.550  0.587  0.088  1.0
  Li  Li7  1  0.550  0.913  0.412  1.0
  Zr  Zr8  1  0.535  0.339  0.412  1.0
  Zr  Zr9  1  0.535  0.161  0.088  1.0
  Zr  Zr10  1  0.965  0.339  0.588  1.0
  Zr  Zr11  1  0.965  0.161  0.912  1.0
  Zr  Zr12  1  0.465  0.661  0.588  1.0
  Zr  Zr13  1  0.465  0.839  0.912  1.0
  Zr  Zr14  1  0.035  0.661  0.412  1.0
  Zr  Zr15  1  0.035  0.839  0.088  1.0
  O  O16  1  0.480  0.250  0.250  1.0
  O  O17  1  0.020  0.250  0.750  1.0
  O  O18  1  0.520  0.750  0.750  1.0
  O  O19  1  0.980  0.750  0.250  1.0
  O  O20  1  0.250  0.863  0.500  1.0
  O  O21  1  0.250  0.637  0.000  1.0
  O  O22  1  0.750  0.137  0.500  1.0
  O  O23  1  0.750  0.363  0.000  1.0
  O  O24  1  0.250  0.226  0.500  1.0
  O  O25  1  0.250  0.274  0.000  1.0
  O  O26  1  0.750  0.774  0.500  1.0
  O  O27  1  0.750  0.726  0.000  1.0
  O  O28  1  0.382  0.936  0.101  1.0
  O  O29  1  0.382  0.564  0.399  1.0
  O  O30  1  0.118  0.936  0.899  1.0
  O  O31  1  0.118  0.564  0.601  1.0
  O  O32  1  0.882  0.436  0.399  1.0
  O  O33  1  0.882  0.064  0.101  1.0
  O  O34  1  0.618  0.436  0.601  1.0
  O  O35  1  0.618  0.064  0.899  1.0
[/CIF]
.
The material structure described by Li2Zr2O5 crystallizes in the orthorhombic Pnna space group. Li(1) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(2) atoms. Zr(1) is bonded to one O(1), one O(2), one O(3), and three equivalent O(4) atoms to form a mixture of distorted corner, face, and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 18-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Zr(1) atoms. In the second O site, O(2) is bonded to four equivalent Li(1) and two equivalent Zr(1) atoms to form distorted OLi4Zr2 octahedra that share edges with two equivalent O(2)Li4Zr2 octahedra and edges with three equivalent O(3)Li2Zr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Li(1) and two equivalent Zr(1) atoms to form distorted edge-sharing OLi2Zr2 tetrahedra. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to three equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_Li2Zr2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.604
_cell_length_b   8.201
_cell_length_c   11.365
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   522.307
_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  0.050  0.413  0.088  1.0
  Li  Li1  1  0.050  0.087  0.412  1.0
  Li  Li2  1  0.450  0.413  0.912  1.0
  Li  Li3  1  0.450  0.087  0.588  1.0
  Li  Li4  1  0.950  0.587  0.912  1.0
  Li  Li5  1  0.950  0.913  0.588  1.0
  Li  Li6  1  0.550  0.587  0.088  1.0
  Li  Li7  1  0.550  0.913  0.412  1.0
  Zr  Zr8  1  0.535  0.339  0.412  1.0
  Zr  Zr9  1  0.535  0.161  0.088  1.0
  Zr  Zr10  1  0.965  0.339  0.588  1.0
  Zr  Zr11  1  0.965  0.161  0.912  1.0
  Zr  Zr12  1  0.465  0.661  0.588  1.0
  Zr  Zr13  1  0.465  0.839  0.912  1.0
  Zr  Zr14  1  0.035  0.661  0.412  1.0
  Zr  Zr15  1  0.035  0.839  0.088  1.0
  O  O16  1  0.480  0.250  0.250  1.0
  O  O17  1  0.020  0.250  0.750  1.0
  O  O18  1  0.520  0.750  0.750  1.0
  O  O19  1  0.980  0.750  0.250  1.0
  O  O20  1  0.250  0.863  0.500  1.0
  O  O21  1  0.250  0.637  0.000  1.0
  O  O22  1  0.750  0.137  0.500  1.0
  O  O23  1  0.750  0.363  0.000  1.0
  O  O24  1  0.250  0.226  0.500  1.0
  O  O25  1  0.250  0.274  0.000  1.0
  O  O26  1  0.750  0.774  0.500  1.0
  O  O27  1  0.750  0.726  0.000  1.0
  O  O28  1  0.382  0.936  0.101  1.0
  O  O29  1  0.382  0.564  0.399  1.0
  O  O30  1  0.118  0.936  0.899  1.0
  O  O31  1  0.118  0.564  0.601  1.0
  O  O32  1  0.882  0.436  0.399  1.0
  O  O33  1  0.882  0.064  0.101  1.0
  O  O34  1  0.618  0.436  0.601  1.0
  O  O35  1  0.618  0.064  0.899  1.0
[/CIF]
.