The material described by Li4Zr3O8 crystallizes in the monoclinic P2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Zr(2)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Zr(2)O6 octahedra, and edges with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Zr(2)O6 octahedra, and edges with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-15°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Zr(2)O6 octahedra, and edges with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form ZrO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Zr(2)O6 octahedra,  an edgeedge with one Zr(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the second Zr site, Zr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form ZrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), one Zr(1), and one Zr(2) atom to form OLi3Zr2 square pyramids that share corners with two equivalent O(2)Li3Zr3 octahedra, corners with three equivalent O(4)Li3Zr2 square pyramids, corners with four equivalent O(3)Li3Zr2 square pyramids, edges with three equivalent O(2)Li3Zr3 octahedra,  an edgeedge with one O(3)Li3Zr2 square pyramid, edges with two equivalent O(1)Li3Zr2 square pyramids, and edges with two equivalent O(4)Li3Zr2 square pyramids. The corner-sharing octahedral tilt angles range from 1-4°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Zr(2), and two equivalent Zr(1) atoms to form OLi3Zr3 octahedra that share  a cornercorner with one O(2)Li3Zr3 octahedra,  a cornercorner with one O(3)Li3Zr2 square pyramid, corners with two equivalent O(1)Li3Zr2 square pyramids, corners with two equivalent O(4)Li3Zr2 square pyramids, edges with two equivalent O(2)Li3Zr3 octahedra, edges with three equivalent O(1)Li3Zr2 square pyramids, edges with three equivalent O(4)Li3Zr2 square pyramids, and edges with four equivalent O(3)Li3Zr2 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), and two equivalent Zr(1) atoms to form OLi3Zr2 square pyramids that share  a cornercorner with one O(2)Li3Zr3 octahedra, corners with two equivalent O(3)Li3Zr2 square pyramids, corners with two equivalent O(4)Li3Zr2 square pyramids, corners with four equivalent O(1)Li3Zr2 square pyramids, edges with four equivalent O(2)Li3Zr3 octahedra,  an edgeedge with one O(1)Li3Zr2 square pyramid,  an edgeedge with one O(3)Li3Zr2 square pyramid, and edges with two equivalent O(4)Li3Zr2 square pyramids. The corner-sharing octahedral tilt angles are 14°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), one Zr(1), and one Zr(2) atom to form OLi3Zr2 square pyramids that share corners with two equivalent O(2)Li3Zr3 octahedra, corners with two equivalent O(3)Li3Zr2 square pyramids, corners with two equivalent O(4)Li3Zr2 square pyramids, corners with three equivalent O(1)Li3Zr2 square pyramids, edges with three equivalent O(2)Li3Zr3 octahedra,  an edgeedge with one O(4)Li3Zr2 square pyramid, edges with two equivalent O(1)Li3Zr2 square pyramids, and edges with two equivalent O(3)Li3Zr2 square pyramids. The corner-sharing octahedral tilt angles range from 10-16°. is represented by the CIF card [CIF]
data_Li4Zr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.208
_cell_length_b   5.465
_cell_length_c   10.198
_cell_angle_alpha   80.256
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   340.992
_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  0.373  0.743  0.492  1.0
  Li  Li1  1  0.627  0.257  0.508  1.0
  Li  Li2  1  0.373  0.257  0.008  1.0
  Li  Li3  1  0.627  0.743  0.992  1.0
  Li  Li4  1  0.857  0.500  0.250  1.0
  Li  Li5  1  0.123  0.000  0.250  1.0
  Li  Li6  1  0.877  0.000  0.750  1.0
  Li  Li7  1  0.143  0.500  0.750  1.0
  Zr  Zr8  1  0.861  0.735  0.520  1.0
  Zr  Zr9  1  0.603  0.000  0.250  1.0
  Zr  Zr10  1  0.139  0.265  0.480  1.0
  Zr  Zr11  1  0.397  0.000  0.750  1.0
  Zr  Zr12  1  0.861  0.265  0.980  1.0
  Zr  Zr13  1  0.139  0.735  0.020  1.0
  O  O14  1  0.373  0.898  0.125  1.0
  O  O15  1  0.373  0.102  0.375  1.0
  O  O16  1  0.876  0.109  0.379  1.0
  O  O17  1  0.124  0.891  0.621  1.0
  O  O18  1  0.895  0.378  0.611  1.0
  O  O19  1  0.642  0.658  0.379  1.0
  O  O20  1  0.876  0.891  0.121  1.0
  O  O21  1  0.105  0.622  0.389  1.0
  O  O22  1  0.642  0.342  0.121  1.0
  O  O23  1  0.358  0.658  0.879  1.0
  O  O24  1  0.358  0.342  0.621  1.0
  O  O25  1  0.124  0.109  0.879  1.0
  O  O26  1  0.627  0.898  0.625  1.0
  O  O27  1  0.895  0.622  0.889  1.0
  O  O28  1  0.627  0.102  0.875  1.0
  O  O29  1  0.105  0.378  0.111  1.0
[/CIF]
.
The material described by Li4Zr3O8 crystallizes in the monoclinic P2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Zr(2)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Zr(2)O6 octahedra, and edges with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Zr(2)O6 octahedra, and edges with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-15°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Zr(2)O6 octahedra, and edges with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form ZrO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Zr(2)O6 octahedra,  an edgeedge with one Zr(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the second Zr site, Zr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form ZrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), one Zr(1), and one Zr(2) atom to form OLi3Zr2 square pyramids that share corners with two equivalent O(2)Li3Zr3 octahedra, corners with three equivalent O(4)Li3Zr2 square pyramids, corners with four equivalent O(3)Li3Zr2 square pyramids, edges with three equivalent O(2)Li3Zr3 octahedra,  an edgeedge with one O(3)Li3Zr2 square pyramid, edges with two equivalent O(1)Li3Zr2 square pyramids, and edges with two equivalent O(4)Li3Zr2 square pyramids. The corner-sharing octahedral tilt angles range from 1-4°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Zr(2), and two equivalent Zr(1) atoms to form OLi3Zr3 octahedra that share  a cornercorner with one O(2)Li3Zr3 octahedra,  a cornercorner with one O(3)Li3Zr2 square pyramid, corners with two equivalent O(1)Li3Zr2 square pyramids, corners with two equivalent O(4)Li3Zr2 square pyramids, edges with two equivalent O(2)Li3Zr3 octahedra, edges with three equivalent O(1)Li3Zr2 square pyramids, edges with three equivalent O(4)Li3Zr2 square pyramids, and edges with four equivalent O(3)Li3Zr2 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), and two equivalent Zr(1) atoms to form OLi3Zr2 square pyramids that share  a cornercorner with one O(2)Li3Zr3 octahedra, corners with two equivalent O(3)Li3Zr2 square pyramids, corners with two equivalent O(4)Li3Zr2 square pyramids, corners with four equivalent O(1)Li3Zr2 square pyramids, edges with four equivalent O(2)Li3Zr3 octahedra,  an edgeedge with one O(1)Li3Zr2 square pyramid,  an edgeedge with one O(3)Li3Zr2 square pyramid, and edges with two equivalent O(4)Li3Zr2 square pyramids. The corner-sharing octahedral tilt angles are 14°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), one Zr(1), and one Zr(2) atom to form OLi3Zr2 square pyramids that share corners with two equivalent O(2)Li3Zr3 octahedra, corners with two equivalent O(3)Li3Zr2 square pyramids, corners with two equivalent O(4)Li3Zr2 square pyramids, corners with three equivalent O(1)Li3Zr2 square pyramids, edges with three equivalent O(2)Li3Zr3 octahedra,  an edgeedge with one O(4)Li3Zr2 square pyramid, edges with two equivalent O(1)Li3Zr2 square pyramids, and edges with two equivalent O(3)Li3Zr2 square pyramids. The corner-sharing octahedral tilt angles range from 10-16°. is represented by the CIF card [CIF]
data_Li4Zr3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.208
_cell_length_b   5.465
_cell_length_c   10.198
_cell_angle_alpha   80.256
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   340.992
_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  0.373  0.743  0.492  1.0
  Li  Li1  1  0.627  0.257  0.508  1.0
  Li  Li2  1  0.373  0.257  0.008  1.0
  Li  Li3  1  0.627  0.743  0.992  1.0
  Li  Li4  1  0.857  0.500  0.250  1.0
  Li  Li5  1  0.123  0.000  0.250  1.0
  Li  Li6  1  0.877  0.000  0.750  1.0
  Li  Li7  1  0.143  0.500  0.750  1.0
  Zr  Zr8  1  0.861  0.735  0.520  1.0
  Zr  Zr9  1  0.603  0.000  0.250  1.0
  Zr  Zr10  1  0.139  0.265  0.480  1.0
  Zr  Zr11  1  0.397  0.000  0.750  1.0
  Zr  Zr12  1  0.861  0.265  0.980  1.0
  Zr  Zr13  1  0.139  0.735  0.020  1.0
  O  O14  1  0.373  0.898  0.125  1.0
  O  O15  1  0.373  0.102  0.375  1.0
  O  O16  1  0.876  0.109  0.379  1.0
  O  O17  1  0.124  0.891  0.621  1.0
  O  O18  1  0.895  0.378  0.611  1.0
  O  O19  1  0.642  0.658  0.379  1.0
  O  O20  1  0.876  0.891  0.121  1.0
  O  O21  1  0.105  0.622  0.389  1.0
  O  O22  1  0.642  0.342  0.121  1.0
  O  O23  1  0.358  0.658  0.879  1.0
  O  O24  1  0.358  0.342  0.621  1.0
  O  O25  1  0.124  0.109  0.879  1.0
  O  O26  1  0.627  0.898  0.625  1.0
  O  O27  1  0.895  0.622  0.889  1.0
  O  O28  1  0.627  0.102  0.875  1.0
  O  O29  1  0.105  0.378  0.111  1.0
[/CIF]
.