The material structure described by Li4ZrO4 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(4), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to one O(3), one O(4), and two equivalent O(1) atoms. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing LiO4 tetrahedra. Zr(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(4), two equivalent Li(3), and one Zr(1) atom to form distorted OLi4Zr trigonal bipyramids that share corners with three equivalent O(4)Li5Zr octahedra, corners with two equivalent O(1)Li4Zr trigonal bipyramids, corners with two equivalent O(3)Li4Zr trigonal bipyramids,  an edgeedge with one O(4)Li5Zr octahedra, and edges with two equivalent O(3)Li4Zr trigonal bipyramids. The corner-sharing octahedral tilt angles range from 19-72°. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(4), two equivalent Li(2), and one Zr(1) atom. In the third O site, O(3) is bonded to one Li(3), one Li(4), two equivalent Li(1), and one Zr(1) atom to form OLi4Zr trigonal bipyramids that share  a cornercorner with one O(4)Li5Zr octahedra, corners with two equivalent O(1)Li4Zr trigonal bipyramids, corners with two equivalent O(3)Li4Zr trigonal bipyramids, edges with two equivalent O(4)Li5Zr octahedra, and edges with two equivalent O(1)Li4Zr trigonal bipyramids. The corner-sharing octahedral tilt angles are 79°. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Li(4), two equivalent Li(2), and one Zr(1) atom to form OLi5Zr octahedra that share  a cornercorner with one O(3)Li4Zr trigonal bipyramid, corners with three equivalent O(1)Li4Zr trigonal bipyramids,  an edgeedge with one O(4)Li5Zr octahedra,  an edgeedge with one O(1)Li4Zr trigonal bipyramid, and edges with two equivalent O(3)Li4Zr trigonal bipyramids. is represented by the CIF card [CIF]
data_Li4ZrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.713
_cell_length_b   5.532
_cell_length_c   5.577
_cell_angle_alpha   63.281
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   405.423
_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  0.791  0.293  0.254  1.0
  Li  Li1  1  0.002  0.296  0.237  1.0
  Li  Li2  1  0.228  0.145  0.279  1.0
  Li  Li3  1  0.388  0.252  0.335  1.0
  Li  Li4  1  0.709  0.793  0.254  1.0
  Li  Li5  1  0.498  0.796  0.237  1.0
  Li  Li6  1  0.272  0.645  0.279  1.0
  Li  Li7  1  0.112  0.752  0.335  1.0
  Li  Li8  1  0.888  0.248  0.665  1.0
  Li  Li9  1  0.728  0.355  0.721  1.0
  Li  Li10  1  0.502  0.204  0.763  1.0
  Li  Li11  1  0.291  0.207  0.746  1.0
  Li  Li12  1  0.612  0.748  0.665  1.0
  Li  Li13  1  0.772  0.855  0.721  1.0
  Li  Li14  1  0.998  0.704  0.763  1.0
  Li  Li15  1  0.209  0.707  0.746  1.0
  Zr  Zr16  1  0.603  0.356  0.215  1.0
  Zr  Zr17  1  0.897  0.856  0.215  1.0
  Zr  Zr18  1  0.103  0.144  0.785  1.0
  Zr  Zr19  1  0.397  0.644  0.785  1.0
  O  O20  1  0.700  0.535  0.944  1.0
  O  O21  1  0.489  0.204  0.119  1.0
  O  O22  1  0.800  0.035  0.944  1.0
  O  O23  1  0.011  0.704  0.119  1.0
  O  O24  1  0.684  0.041  0.425  1.0
  O  O25  1  0.598  0.532  0.459  1.0
  O  O26  1  0.098  0.968  0.541  1.0
  O  O27  1  0.816  0.541  0.425  1.0
  O  O28  1  0.184  0.459  0.575  1.0
  O  O29  1  0.902  0.032  0.459  1.0
  O  O30  1  0.402  0.468  0.541  1.0
  O  O31  1  0.316  0.959  0.575  1.0
  O  O32  1  0.989  0.296  0.881  1.0
  O  O33  1  0.200  0.965  0.056  1.0
  O  O34  1  0.511  0.796  0.881  1.0
  O  O35  1  0.300  0.465  0.056  1.0
[/CIF]
.
The material structure described by Li4ZrO4 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(4), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to one O(3), one O(4), and two equivalent O(1) atoms. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing LiO4 tetrahedra. Zr(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(4), two equivalent Li(3), and one Zr(1) atom to form distorted OLi4Zr trigonal bipyramids that share corners with three equivalent O(4)Li5Zr octahedra, corners with two equivalent O(1)Li4Zr trigonal bipyramids, corners with two equivalent O(3)Li4Zr trigonal bipyramids,  an edgeedge with one O(4)Li5Zr octahedra, and edges with two equivalent O(3)Li4Zr trigonal bipyramids. The corner-sharing octahedral tilt angles range from 19-72°. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(4), two equivalent Li(2), and one Zr(1) atom. In the third O site, O(3) is bonded to one Li(3), one Li(4), two equivalent Li(1), and one Zr(1) atom to form OLi4Zr trigonal bipyramids that share  a cornercorner with one O(4)Li5Zr octahedra, corners with two equivalent O(1)Li4Zr trigonal bipyramids, corners with two equivalent O(3)Li4Zr trigonal bipyramids, edges with two equivalent O(4)Li5Zr octahedra, and edges with two equivalent O(1)Li4Zr trigonal bipyramids. The corner-sharing octahedral tilt angles are 79°. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Li(4), two equivalent Li(2), and one Zr(1) atom to form OLi5Zr octahedra that share  a cornercorner with one O(3)Li4Zr trigonal bipyramid, corners with three equivalent O(1)Li4Zr trigonal bipyramids,  an edgeedge with one O(4)Li5Zr octahedra,  an edgeedge with one O(1)Li4Zr trigonal bipyramid, and edges with two equivalent O(3)Li4Zr trigonal bipyramids. is represented by the CIF card [CIF]
data_Li4ZrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.713
_cell_length_b   5.532
_cell_length_c   5.577
_cell_angle_alpha   63.281
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   405.423
_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  0.791  0.293  0.254  1.0
  Li  Li1  1  0.002  0.296  0.237  1.0
  Li  Li2  1  0.228  0.145  0.279  1.0
  Li  Li3  1  0.388  0.252  0.335  1.0
  Li  Li4  1  0.709  0.793  0.254  1.0
  Li  Li5  1  0.498  0.796  0.237  1.0
  Li  Li6  1  0.272  0.645  0.279  1.0
  Li  Li7  1  0.112  0.752  0.335  1.0
  Li  Li8  1  0.888  0.248  0.665  1.0
  Li  Li9  1  0.728  0.355  0.721  1.0
  Li  Li10  1  0.502  0.204  0.763  1.0
  Li  Li11  1  0.291  0.207  0.746  1.0
  Li  Li12  1  0.612  0.748  0.665  1.0
  Li  Li13  1  0.772  0.855  0.721  1.0
  Li  Li14  1  0.998  0.704  0.763  1.0
  Li  Li15  1  0.209  0.707  0.746  1.0
  Zr  Zr16  1  0.603  0.356  0.215  1.0
  Zr  Zr17  1  0.897  0.856  0.215  1.0
  Zr  Zr18  1  0.103  0.144  0.785  1.0
  Zr  Zr19  1  0.397  0.644  0.785  1.0
  O  O20  1  0.700  0.535  0.944  1.0
  O  O21  1  0.489  0.204  0.119  1.0
  O  O22  1  0.800  0.035  0.944  1.0
  O  O23  1  0.011  0.704  0.119  1.0
  O  O24  1  0.684  0.041  0.425  1.0
  O  O25  1  0.598  0.532  0.459  1.0
  O  O26  1  0.098  0.968  0.541  1.0
  O  O27  1  0.816  0.541  0.425  1.0
  O  O28  1  0.184  0.459  0.575  1.0
  O  O29  1  0.902  0.032  0.459  1.0
  O  O30  1  0.402  0.468  0.541  1.0
  O  O31  1  0.316  0.959  0.575  1.0
  O  O32  1  0.989  0.296  0.881  1.0
  O  O33  1  0.200  0.965  0.056  1.0
  O  O34  1  0.511  0.796  0.881  1.0
  O  O35  1  0.300  0.465  0.056  1.0
[/CIF]
.