The crystal structure described by Li6Zr2O7 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form distorted LiO5 square pyramids that share corners with three equivalent Zr(1)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid, corners with two equivalent Li(3)O5 square pyramids, corners with three equivalent Li(2)O5 square pyramids, edges with three equivalent Zr(1)O6 octahedra,  an edgeedge with one Li(1)O5 square pyramid, edges with two equivalent Li(2)O5 square pyramids, and edges with two equivalent Li(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-16°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and two equivalent O(4) atoms to form LiO5 square pyramids that share  a cornercorner with one Li(2)O5 square pyramid, corners with three equivalent Li(1)O5 square pyramids, corners with five equivalent Li(3)O5 square pyramids, edges with four equivalent Zr(1)O6 octahedra,  an edgeedge with one Li(2)O5 square pyramid,  an edgeedge with one Li(3)O5 square pyramid, and edges with two equivalent Li(1)O5 square pyramids. In the third Li site, Li(3) is bonded to one O(3), two equivalent O(1), and two equivalent O(4) atoms to form LiO5 square pyramids that share corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent Li(3)O5 square pyramids, corners with five equivalent Li(2)O5 square pyramids, edges with four equivalent Zr(1)O6 octahedra,  an edgeedge with one Li(2)O5 square pyramid,  an edgeedge with one Li(3)O5 square pyramid, and edges with two equivalent Li(1)O5 square pyramids. Zr(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form ZrO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra, corners with three equivalent Li(1)O5 square pyramids,  an edgeedge with one Zr(1)O6 octahedra, edges with three equivalent Li(1)O5 square pyramids, edges with four equivalent Li(2)O5 square pyramids, and edges with four equivalent Li(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 7-12°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Zr(1) atoms to form OLi4Zr2 octahedra that share corners with three equivalent O(3)Li4Zr2 octahedra, corners with three equivalent O(4)Li5Zr octahedra, edges with two equivalent O(1)Li4Zr2 octahedra, edges with two equivalent O(2)Li4Zr2 octahedra, edges with three equivalent O(3)Li4Zr2 octahedra, and edges with three equivalent O(4)Li5Zr octahedra. The corner-sharing octahedral tilt angles range from 4-21°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Zr(1) atoms to form OLi4Zr2 octahedra that share corners with six equivalent O(3)Li4Zr2 octahedra, edges with two equivalent O(3)Li4Zr2 octahedra, edges with four equivalent O(1)Li4Zr2 octahedra, and edges with four equivalent O(4)Li5Zr octahedra. The corner-sharing octahedral tilt angles range from 9-25°. In the third O site, O(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Zr(1) atoms to form OLi4Zr2 octahedra that share corners with three equivalent O(1)Li4Zr2 octahedra, corners with three equivalent O(2)Li4Zr2 octahedra,  an edgeedge with one O(2)Li4Zr2 octahedra, edges with two equivalent O(3)Li4Zr2 octahedra, edges with three equivalent O(1)Li4Zr2 octahedra, and edges with four equivalent O(4)Li5Zr octahedra. The corner-sharing octahedral tilt angles range from 4-25°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Zr(1) atom to form OLi5Zr octahedra that share corners with three equivalent O(1)Li4Zr2 octahedra, edges with two equivalent O(2)Li4Zr2 octahedra, edges with two equivalent O(4)Li5Zr octahedra, edges with three equivalent O(1)Li4Zr2 octahedra, and edges with four equivalent O(3)Li4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 4-18°. is represented by the CIF file [CIF]
data_Li6Zr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.999
_cell_length_b   5.999
_cell_length_c   10.180
_cell_angle_alpha   81.235
_cell_angle_beta   81.235
_cell_angle_gamma   59.693
_symmetry_Int_Tables_number   1
_cell_volume   311.338
_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  0.297  0.584  0.585  1.0
  Li  Li1  1  0.416  0.703  0.915  1.0
  Li  Li2  1  0.703  0.416  0.415  1.0
  Li  Li3  1  0.966  0.168  0.898  1.0
  Li  Li4  1  0.579  0.835  0.105  1.0
  Li  Li5  1  0.165  0.421  0.395  1.0
  Li  Li6  1  0.421  0.165  0.895  1.0
  Li  Li7  1  0.835  0.579  0.605  1.0
  Li  Li8  1  0.168  0.966  0.398  1.0
  Li  Li9  1  0.034  0.832  0.102  1.0
  Li  Li10  1  0.832  0.034  0.602  1.0
  Li  Li11  1  0.584  0.297  0.085  1.0
  Zr  Zr12  1  0.937  0.696  0.865  1.0
  Zr  Zr13  1  0.304  0.063  0.635  1.0
  Zr  Zr14  1  0.063  0.304  0.135  1.0
  Zr  Zr15  1  0.696  0.937  0.365  1.0
  O  O16  1  0.359  0.132  0.258  1.0
  O  O17  1  0.868  0.641  0.242  1.0
  O  O18  1  0.641  0.868  0.742  1.0
  O  O19  1  0.132  0.359  0.758  1.0
  O  O20  1  0.844  0.156  0.250  1.0
  O  O21  1  0.156  0.844  0.750  1.0
  O  O22  1  0.499  0.237  0.502  1.0
  O  O23  1  0.763  0.501  0.998  1.0
  O  O24  1  0.501  0.763  0.498  1.0
  O  O25  1  0.237  0.499  0.002  1.0
  O  O26  1  0.245  0.998  0.021  1.0
  O  O27  1  0.002  0.755  0.479  1.0
  O  O28  1  0.755  0.002  0.979  1.0
  O  O29  1  0.998  0.245  0.521  1.0
[/CIF]
.
The crystal structure described by Li6Zr2O7 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form distorted LiO5 square pyramids that share corners with three equivalent Zr(1)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid, corners with two equivalent Li(3)O5 square pyramids, corners with three equivalent Li(2)O5 square pyramids, edges with three equivalent Zr(1)O6 octahedra,  an edgeedge with one Li(1)O5 square pyramid, edges with two equivalent Li(2)O5 square pyramids, and edges with two equivalent Li(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-16°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and two equivalent O(4) atoms to form LiO5 square pyramids that share  a cornercorner with one Li(2)O5 square pyramid, corners with three equivalent Li(1)O5 square pyramids, corners with five equivalent Li(3)O5 square pyramids, edges with four equivalent Zr(1)O6 octahedra,  an edgeedge with one Li(2)O5 square pyramid,  an edgeedge with one Li(3)O5 square pyramid, and edges with two equivalent Li(1)O5 square pyramids. In the third Li site, Li(3) is bonded to one O(3), two equivalent O(1), and two equivalent O(4) atoms to form LiO5 square pyramids that share corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent Li(3)O5 square pyramids, corners with five equivalent Li(2)O5 square pyramids, edges with four equivalent Zr(1)O6 octahedra,  an edgeedge with one Li(2)O5 square pyramid,  an edgeedge with one Li(3)O5 square pyramid, and edges with two equivalent Li(1)O5 square pyramids. Zr(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form ZrO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra, corners with three equivalent Li(1)O5 square pyramids,  an edgeedge with one Zr(1)O6 octahedra, edges with three equivalent Li(1)O5 square pyramids, edges with four equivalent Li(2)O5 square pyramids, and edges with four equivalent Li(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 7-12°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Zr(1) atoms to form OLi4Zr2 octahedra that share corners with three equivalent O(3)Li4Zr2 octahedra, corners with three equivalent O(4)Li5Zr octahedra, edges with two equivalent O(1)Li4Zr2 octahedra, edges with two equivalent O(2)Li4Zr2 octahedra, edges with three equivalent O(3)Li4Zr2 octahedra, and edges with three equivalent O(4)Li5Zr octahedra. The corner-sharing octahedral tilt angles range from 4-21°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Zr(1) atoms to form OLi4Zr2 octahedra that share corners with six equivalent O(3)Li4Zr2 octahedra, edges with two equivalent O(3)Li4Zr2 octahedra, edges with four equivalent O(1)Li4Zr2 octahedra, and edges with four equivalent O(4)Li5Zr octahedra. The corner-sharing octahedral tilt angles range from 9-25°. In the third O site, O(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Zr(1) atoms to form OLi4Zr2 octahedra that share corners with three equivalent O(1)Li4Zr2 octahedra, corners with three equivalent O(2)Li4Zr2 octahedra,  an edgeedge with one O(2)Li4Zr2 octahedra, edges with two equivalent O(3)Li4Zr2 octahedra, edges with three equivalent O(1)Li4Zr2 octahedra, and edges with four equivalent O(4)Li5Zr octahedra. The corner-sharing octahedral tilt angles range from 4-25°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Zr(1) atom to form OLi5Zr octahedra that share corners with three equivalent O(1)Li4Zr2 octahedra, edges with two equivalent O(2)Li4Zr2 octahedra, edges with two equivalent O(4)Li5Zr octahedra, edges with three equivalent O(1)Li4Zr2 octahedra, and edges with four equivalent O(3)Li4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 4-18°. is represented by the CIF file [CIF]
data_Li6Zr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.999
_cell_length_b   5.999
_cell_length_c   10.180
_cell_angle_alpha   81.235
_cell_angle_beta   81.235
_cell_angle_gamma   59.693
_symmetry_Int_Tables_number   1
_cell_volume   311.338
_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  0.297  0.584  0.585  1.0
  Li  Li1  1  0.416  0.703  0.915  1.0
  Li  Li2  1  0.703  0.416  0.415  1.0
  Li  Li3  1  0.966  0.168  0.898  1.0
  Li  Li4  1  0.579  0.835  0.105  1.0
  Li  Li5  1  0.165  0.421  0.395  1.0
  Li  Li6  1  0.421  0.165  0.895  1.0
  Li  Li7  1  0.835  0.579  0.605  1.0
  Li  Li8  1  0.168  0.966  0.398  1.0
  Li  Li9  1  0.034  0.832  0.102  1.0
  Li  Li10  1  0.832  0.034  0.602  1.0
  Li  Li11  1  0.584  0.297  0.085  1.0
  Zr  Zr12  1  0.937  0.696  0.865  1.0
  Zr  Zr13  1  0.304  0.063  0.635  1.0
  Zr  Zr14  1  0.063  0.304  0.135  1.0
  Zr  Zr15  1  0.696  0.937  0.365  1.0
  O  O16  1  0.359  0.132  0.258  1.0
  O  O17  1  0.868  0.641  0.242  1.0
  O  O18  1  0.641  0.868  0.742  1.0
  O  O19  1  0.132  0.359  0.758  1.0
  O  O20  1  0.844  0.156  0.250  1.0
  O  O21  1  0.156  0.844  0.750  1.0
  O  O22  1  0.499  0.237  0.502  1.0
  O  O23  1  0.763  0.501  0.998  1.0
  O  O24  1  0.501  0.763  0.498  1.0
  O  O25  1  0.237  0.499  0.002  1.0
  O  O26  1  0.245  0.998  0.021  1.0
  O  O27  1  0.002  0.755  0.479  1.0
  O  O28  1  0.755  0.002  0.979  1.0
  O  O29  1  0.998  0.245  0.521  1.0
[/CIF]
.