The structure described by LiZr2(PO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(5), one O(6), and one O(9) atom. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(10), one O(11), one O(3), one O(5), and one O(6) 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(12), one O(2), one O(4), one O(7), one O(8), 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. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(7) 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 17-48°. In the second P site, P(2) is bonded to one O(11), one O(4), one O(5), 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 12-40°. In the third P site, P(3) is bonded to one O(10), one O(12), one O(6), 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 20-43°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(2), and one P(2) atom. In the fifth 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 sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Zr(1), and one P(3) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Zr(2) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Zr(1) and one P(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(3) atom. is represented by the CIF file [CIF]
data_LiZr2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.837
_cell_length_b   8.890
_cell_length_c   9.161
_cell_angle_alpha   91.169
_cell_angle_beta   118.790
_cell_angle_gamma   118.845
_symmetry_Int_Tables_number   1
_cell_volume   521.632
_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  0.348  0.317  0.573  1.0
  Li  Li1  1  0.652  0.683  0.427  1.0
  Zr  Zr2  1  0.796  0.643  0.931  1.0
  Zr  Zr3  1  0.214  0.858  0.577  1.0
  Zr  Zr4  1  0.786  0.142  0.423  1.0
  Zr  Zr5  1  0.204  0.357  0.069  1.0
  P  P6  1  0.712  0.247  0.754  1.0
  P  P7  1  0.015  0.046  0.259  1.0
  P  P8  1  0.279  0.521  0.743  1.0
  P  P9  1  0.721  0.479  0.257  1.0
  P  P10  1  0.985  0.954  0.741  1.0
  P  P11  1  0.288  0.753  0.246  1.0
  O  O12  1  0.909  0.310  0.937  1.0
  O  O13  1  0.529  0.062  0.723  1.0
  O  O14  1  0.651  0.386  0.744  1.0
  O  O15  1  0.165  0.043  0.439  1.0
  O  O16  1  0.155  0.232  0.249  1.0
  O  O17  1  0.491  0.581  0.773  1.0
  O  O18  1  0.244  0.765  0.388  1.0
  O  O19  1  0.837  0.038  0.258  1.0
  O  O20  1  0.121  0.334  0.592  1.0
  O  O21  1  0.282  0.498  0.910  1.0
  O  O22  1  0.080  0.113  0.897  1.0
  O  O23  1  0.228  0.662  0.689  1.0
  O  O24  1  0.772  0.338  0.311  1.0
  O  O25  1  0.920  0.887  0.103  1.0
  O  O26  1  0.718  0.502  0.090  1.0
  O  O27  1  0.879  0.666  0.408  1.0
  O  O28  1  0.163  0.962  0.742  1.0
  O  O29  1  0.756  0.235  0.612  1.0
  O  O30  1  0.509  0.419  0.227  1.0
  O  O31  1  0.845  0.768  0.751  1.0
  O  O32  1  0.835  0.957  0.561  1.0
  O  O33  1  0.349  0.614  0.256  1.0
  O  O34  1  0.471  0.938  0.277  1.0
  O  O35  1  0.091  0.690  0.063  1.0
[/CIF]
.
The structure described by LiZr2(PO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(5), one O(6), and one O(9) atom. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(10), one O(11), one O(3), one O(5), and one O(6) 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(12), one O(2), one O(4), one O(7), one O(8), 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. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(7) 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 17-48°. In the second P site, P(2) is bonded to one O(11), one O(4), one O(5), 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 12-40°. In the third P site, P(3) is bonded to one O(10), one O(12), one O(6), 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 20-43°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(2), and one P(2) atom. In the fifth 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 sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Zr(1), and one P(3) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Zr(2) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Zr(1) and one P(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(3) atom. is represented by the CIF file [CIF]
data_LiZr2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.837
_cell_length_b   8.890
_cell_length_c   9.161
_cell_angle_alpha   91.169
_cell_angle_beta   118.790
_cell_angle_gamma   118.845
_symmetry_Int_Tables_number   1
_cell_volume   521.632
_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  0.348  0.317  0.573  1.0
  Li  Li1  1  0.652  0.683  0.427  1.0
  Zr  Zr2  1  0.796  0.643  0.931  1.0
  Zr  Zr3  1  0.214  0.858  0.577  1.0
  Zr  Zr4  1  0.786  0.142  0.423  1.0
  Zr  Zr5  1  0.204  0.357  0.069  1.0
  P  P6  1  0.712  0.247  0.754  1.0
  P  P7  1  0.015  0.046  0.259  1.0
  P  P8  1  0.279  0.521  0.743  1.0
  P  P9  1  0.721  0.479  0.257  1.0
  P  P10  1  0.985  0.954  0.741  1.0
  P  P11  1  0.288  0.753  0.246  1.0
  O  O12  1  0.909  0.310  0.937  1.0
  O  O13  1  0.529  0.062  0.723  1.0
  O  O14  1  0.651  0.386  0.744  1.0
  O  O15  1  0.165  0.043  0.439  1.0
  O  O16  1  0.155  0.232  0.249  1.0
  O  O17  1  0.491  0.581  0.773  1.0
  O  O18  1  0.244  0.765  0.388  1.0
  O  O19  1  0.837  0.038  0.258  1.0
  O  O20  1  0.121  0.334  0.592  1.0
  O  O21  1  0.282  0.498  0.910  1.0
  O  O22  1  0.080  0.113  0.897  1.0
  O  O23  1  0.228  0.662  0.689  1.0
  O  O24  1  0.772  0.338  0.311  1.0
  O  O25  1  0.920  0.887  0.103  1.0
  O  O26  1  0.718  0.502  0.090  1.0
  O  O27  1  0.879  0.666  0.408  1.0
  O  O28  1  0.163  0.962  0.742  1.0
  O  O29  1  0.756  0.235  0.612  1.0
  O  O30  1  0.509  0.419  0.227  1.0
  O  O31  1  0.845  0.768  0.751  1.0
  O  O32  1  0.835  0.957  0.561  1.0
  O  O33  1  0.349  0.614  0.256  1.0
  O  O34  1  0.471  0.938  0.277  1.0
  O  O35  1  0.091  0.690  0.063  1.0
[/CIF]
.