The material structure described by LiZr2(PO4)3 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(7), and one O(8) atom. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(11), one O(2), one O(3), one O(6), one O(7), and one O(9) atom to form ZrO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to one O(1), one O(10), one O(12), one O(4), one O(5), and one O(8) atom to form ZrO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(12), one O(2), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-40°. In the second P site, P(2) is bonded to one O(11), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-42°. In the third P site, P(3) is bonded to one O(10), one O(3), one O(5), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-34°. There are twelve inequivalent O sites. In the first O site, O(9) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(3) atom. In the second O site, O(10) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(3) atom. In the third O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Zr(1), and one P(2) atom. In the fourth O site, O(12) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(1) atom. In the fifth O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(2), and one P(1) atom. In the sixth O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the seventh O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(3) atom. In the eighth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(2) atom. In the ninth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(3) atom. In the tenth O site, O(6) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the eleventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(1), and one P(2) atom. In the twelfth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(2), and one P(2) atom. is represented by the CIF file [CIF]
data_LiZr2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.003
_cell_length_b   9.003
_cell_length_c   9.052
_cell_angle_alpha   60.425
_cell_angle_beta   60.425
_cell_angle_gamma   60.634
_symmetry_Int_Tables_number   1
_cell_volume   524.642
_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  0.350  0.150  0.461  1.0
  Li  Li1  1  0.150  0.350  0.961  1.0
  Zr  Zr2  1  0.365  0.853  0.921  1.0
  Zr  Zr3  1  0.136  0.647  0.577  1.0
  Zr  Zr4  1  0.647  0.136  0.077  1.0
  Zr  Zr5  1  0.853  0.365  0.421  1.0
  P  P6  1  0.460  0.531  0.755  1.0
  P  P7  1  0.249  0.043  0.250  1.0
  P  P8  1  0.963  0.750  0.249  1.0
  P  P9  1  0.043  0.249  0.750  1.0
  P  P10  1  0.750  0.963  0.749  1.0
  P  P11  1  0.531  0.460  0.255  1.0
  O  O12  1  0.282  0.539  0.757  1.0
  O  O13  1  0.619  0.499  0.584  1.0
  O  O14  1  0.943  0.586  0.257  1.0
  O  O15  1  0.202  0.883  0.416  1.0
  O  O16  1  0.704  0.998  0.921  1.0
  O  O17  1  0.432  0.712  0.761  1.0
  O  O18  1  0.089  0.224  0.244  1.0
  O  O19  1  0.402  0.068  0.260  1.0
  O  O20  1  0.125  0.797  0.082  1.0
  O  O21  1  0.499  0.619  0.084  1.0
  O  O22  1  0.998  0.704  0.421  1.0
  O  O23  1  0.788  0.912  0.240  1.0
  O  O24  1  0.224  0.089  0.744  1.0
  O  O25  1  0.017  0.300  0.572  1.0
  O  O26  1  0.498  0.372  0.923  1.0
  O  O27  1  0.883  0.202  0.916  1.0
  O  O28  1  0.912  0.788  0.740  1.0
  O  O29  1  0.586  0.943  0.757  1.0
  O  O30  1  0.539  0.282  0.257  1.0
  O  O31  1  0.300  0.017  0.072  1.0
  O  O32  1  0.797  0.125  0.582  1.0
  O  O33  1  0.068  0.402  0.760  1.0
  O  O34  1  0.372  0.498  0.423  1.0
  O  O35  1  0.712  0.432  0.261  1.0
[/CIF]
.
The material structure described by LiZr2(PO4)3 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(7), and one O(8) atom. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(11), one O(2), one O(3), one O(6), one O(7), and one O(9) atom to form ZrO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to one O(1), one O(10), one O(12), one O(4), one O(5), and one O(8) atom to form ZrO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(12), one O(2), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-40°. In the second P site, P(2) is bonded to one O(11), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-42°. In the third P site, P(3) is bonded to one O(10), one O(3), one O(5), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-34°. There are twelve inequivalent O sites. In the first O site, O(9) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(3) atom. In the second O site, O(10) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(3) atom. In the third O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Zr(1), and one P(2) atom. In the fourth O site, O(12) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(1) atom. In the fifth O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(2), and one P(1) atom. In the sixth O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the seventh O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(3) atom. In the eighth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(2) atom. In the ninth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(3) atom. In the tenth O site, O(6) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the eleventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(1), and one P(2) atom. In the twelfth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(2), and one P(2) atom. is represented by the CIF file [CIF]
data_LiZr2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.003
_cell_length_b   9.003
_cell_length_c   9.052
_cell_angle_alpha   60.425
_cell_angle_beta   60.425
_cell_angle_gamma   60.634
_symmetry_Int_Tables_number   1
_cell_volume   524.642
_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  0.350  0.150  0.461  1.0
  Li  Li1  1  0.150  0.350  0.961  1.0
  Zr  Zr2  1  0.365  0.853  0.921  1.0
  Zr  Zr3  1  0.136  0.647  0.577  1.0
  Zr  Zr4  1  0.647  0.136  0.077  1.0
  Zr  Zr5  1  0.853  0.365  0.421  1.0
  P  P6  1  0.460  0.531  0.755  1.0
  P  P7  1  0.249  0.043  0.250  1.0
  P  P8  1  0.963  0.750  0.249  1.0
  P  P9  1  0.043  0.249  0.750  1.0
  P  P10  1  0.750  0.963  0.749  1.0
  P  P11  1  0.531  0.460  0.255  1.0
  O  O12  1  0.282  0.539  0.757  1.0
  O  O13  1  0.619  0.499  0.584  1.0
  O  O14  1  0.943  0.586  0.257  1.0
  O  O15  1  0.202  0.883  0.416  1.0
  O  O16  1  0.704  0.998  0.921  1.0
  O  O17  1  0.432  0.712  0.761  1.0
  O  O18  1  0.089  0.224  0.244  1.0
  O  O19  1  0.402  0.068  0.260  1.0
  O  O20  1  0.125  0.797  0.082  1.0
  O  O21  1  0.499  0.619  0.084  1.0
  O  O22  1  0.998  0.704  0.421  1.0
  O  O23  1  0.788  0.912  0.240  1.0
  O  O24  1  0.224  0.089  0.744  1.0
  O  O25  1  0.017  0.300  0.572  1.0
  O  O26  1  0.498  0.372  0.923  1.0
  O  O27  1  0.883  0.202  0.916  1.0
  O  O28  1  0.912  0.788  0.740  1.0
  O  O29  1  0.586  0.943  0.757  1.0
  O  O30  1  0.539  0.282  0.257  1.0
  O  O31  1  0.300  0.017  0.072  1.0
  O  O32  1  0.797  0.125  0.582  1.0
  O  O33  1  0.068  0.402  0.760  1.0
  O  O34  1  0.372  0.498  0.423  1.0
  O  O35  1  0.712  0.432  0.261  1.0
[/CIF]
.