The compound described by LiZr2(PO4)3Li crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), one O(5), and one O(6) atom. Zr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form ZrO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-40°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-46°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Zr(1), and one P(2) atom. In the second O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Zr(1), and one P(2) atom. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Zr(1), and one P(1) atom. In the fourth O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the fifth O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(1), and one P(2) atom. In the sixth O site, O(4) is bonded in a linear geometry to one Zr(1) and one P(2) atom. is represented by the CIF file [CIF]
data_Li2Zr2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.938
_cell_length_b   8.938
_cell_length_c   8.909
_cell_angle_alpha   60.966
_cell_angle_beta   60.966
_cell_angle_gamma   62.754
_symmetry_Int_Tables_number   1
_cell_volume   520.586
_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  0.172  0.309  0.958  1.0
  Li  Li1  1  0.309  0.172  0.458  1.0
  Li  Li2  1  0.691  0.828  0.542  1.0
  Li  Li3  1  0.828  0.691  0.042  1.0
  Zr  Zr4  1  0.143  0.640  0.144  1.0
  Zr  Zr5  1  0.360  0.857  0.356  1.0
  Zr  Zr6  1  0.640  0.143  0.644  1.0
  Zr  Zr7  1  0.857  0.360  0.856  1.0
  P  P8  1  0.038  0.962  0.750  1.0
  P  P9  1  0.553  0.744  0.959  1.0
  P  P10  1  0.256  0.447  0.541  1.0
  P  P11  1  0.744  0.553  0.459  1.0
  P  P12  1  0.447  0.256  0.041  1.0
  P  P13  1  0.962  0.038  0.250  1.0
  O  O14  1  0.049  0.781  0.911  1.0
  O  O15  1  0.005  0.120  0.800  1.0
  O  O16  1  0.107  0.428  0.732  1.0
  O  O17  1  0.394  0.683  0.014  1.0
  O  O18  1  0.466  0.190  0.899  1.0
  O  O19  1  0.219  0.951  0.589  1.0
  O  O20  1  0.572  0.893  0.768  1.0
  O  O21  1  0.734  0.591  0.945  1.0
  O  O22  1  0.317  0.606  0.486  1.0
  O  O23  1  0.120  0.005  0.300  1.0
  O  O24  1  0.190  0.466  0.399  1.0
  O  O25  1  0.409  0.266  0.555  1.0
  O  O26  1  0.591  0.734  0.445  1.0
  O  O27  1  0.880  0.995  0.700  1.0
  O  O28  1  0.810  0.534  0.601  1.0
  O  O29  1  0.683  0.394  0.514  1.0
  O  O30  1  0.266  0.409  0.055  1.0
  O  O31  1  0.428  0.107  0.232  1.0
  O  O32  1  0.781  0.049  0.411  1.0
  O  O33  1  0.534  0.810  0.101  1.0
  O  O34  1  0.606  0.317  0.986  1.0
  O  O35  1  0.893  0.572  0.268  1.0
  O  O36  1  0.995  0.880  0.200  1.0
  O  O37  1  0.951  0.219  0.089  1.0
[/CIF]
.
The compound described by LiZr2(PO4)3Li crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), one O(5), and one O(6) atom. Zr(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form ZrO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-40°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-46°. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Zr(1), and one P(2) atom. In the second O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Zr(1), and one P(2) atom. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Zr(1), and one P(1) atom. In the fourth O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the fifth O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(1), and one P(2) atom. In the sixth O site, O(4) is bonded in a linear geometry to one Zr(1) and one P(2) atom. is represented by the CIF file [CIF]
data_Li2Zr2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.938
_cell_length_b   8.938
_cell_length_c   8.909
_cell_angle_alpha   60.966
_cell_angle_beta   60.966
_cell_angle_gamma   62.754
_symmetry_Int_Tables_number   1
_cell_volume   520.586
_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  0.172  0.309  0.958  1.0
  Li  Li1  1  0.309  0.172  0.458  1.0
  Li  Li2  1  0.691  0.828  0.542  1.0
  Li  Li3  1  0.828  0.691  0.042  1.0
  Zr  Zr4  1  0.143  0.640  0.144  1.0
  Zr  Zr5  1  0.360  0.857  0.356  1.0
  Zr  Zr6  1  0.640  0.143  0.644  1.0
  Zr  Zr7  1  0.857  0.360  0.856  1.0
  P  P8  1  0.038  0.962  0.750  1.0
  P  P9  1  0.553  0.744  0.959  1.0
  P  P10  1  0.256  0.447  0.541  1.0
  P  P11  1  0.744  0.553  0.459  1.0
  P  P12  1  0.447  0.256  0.041  1.0
  P  P13  1  0.962  0.038  0.250  1.0
  O  O14  1  0.049  0.781  0.911  1.0
  O  O15  1  0.005  0.120  0.800  1.0
  O  O16  1  0.107  0.428  0.732  1.0
  O  O17  1  0.394  0.683  0.014  1.0
  O  O18  1  0.466  0.190  0.899  1.0
  O  O19  1  0.219  0.951  0.589  1.0
  O  O20  1  0.572  0.893  0.768  1.0
  O  O21  1  0.734  0.591  0.945  1.0
  O  O22  1  0.317  0.606  0.486  1.0
  O  O23  1  0.120  0.005  0.300  1.0
  O  O24  1  0.190  0.466  0.399  1.0
  O  O25  1  0.409  0.266  0.555  1.0
  O  O26  1  0.591  0.734  0.445  1.0
  O  O27  1  0.880  0.995  0.700  1.0
  O  O28  1  0.810  0.534  0.601  1.0
  O  O29  1  0.683  0.394  0.514  1.0
  O  O30  1  0.266  0.409  0.055  1.0
  O  O31  1  0.428  0.107  0.232  1.0
  O  O32  1  0.781  0.049  0.411  1.0
  O  O33  1  0.534  0.810  0.101  1.0
  O  O34  1  0.606  0.317  0.986  1.0
  O  O35  1  0.893  0.572  0.268  1.0
  O  O36  1  0.995  0.880  0.200  1.0
  O  O37  1  0.951  0.219  0.089  1.0
[/CIF]
.