The structure described by LiZr2(PO4)3 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(16), one O(17), one O(20), one O(21), and one O(22) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(16), one O(21), one O(22), one O(23), and one O(6) atom. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(15), one O(18), one O(20), one O(24), one O(3), and one O(8) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to one O(13), one O(14), one O(21), one O(23), one O(6), and one O(9) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Zr site, Zr(3) is bonded to one O(11), one O(12), one O(16), one O(19), one O(2), and one O(4) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the fourth Zr site, Zr(4) is bonded to one O(1), one O(10), one O(17), one O(22), one O(5), and one O(7) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(14), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-42°. In the second P site, P(2) is bonded to one O(18), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-39°. In the third P site, P(3) is bonded to one O(10), one O(12), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-38°. In the fourth P site, P(4) is bonded to one O(13), one O(15), one O(16), and one O(17) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-46°. In the fifth P site, P(5) is bonded to one O(19), one O(20), one O(21), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-44°. In the sixth P site, P(6) is bonded to one O(11), one O(22), one O(23), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-50°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one Zr(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Zr(4) and one P(5) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to 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(4) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(6) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to one Zr(2) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a linear geometry to one Zr(2) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Zr(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(1), one Zr(4), and one P(4) atom. In the eighteenth O site, O(18) is bonded in a linear geometry to one Zr(1) and one P(2) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(5) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(1), and one P(5) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Zr(2), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Zr(4), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Li(2), one Zr(2), and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiZr2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.841
_cell_length_b   8.925
_cell_length_c   9.200
_cell_angle_alpha   61.022
_cell_angle_beta   61.388
_cell_angle_gamma   60.947
_symmetry_Int_Tables_number   1
_cell_volume   526.246
_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  0.860  0.619  0.517  1.0
  Li  Li1  1  0.596  0.791  0.743  1.0
  Zr  Zr2  1  0.134  0.644  0.070  1.0
  Zr  Zr3  1  0.637  0.160  0.565  1.0
  Zr  Zr4  1  0.354  0.863  0.427  1.0
  Zr  Zr5  1  0.863  0.352  0.940  1.0
  P  P6  1  0.044  0.252  0.242  1.0
  P  P7  1  0.239  0.047  0.741  1.0
  P  P8  1  0.464  0.530  0.252  1.0
  P  P9  1  0.534  0.485  0.745  1.0
  P  P10  1  0.747  0.953  0.270  1.0
  P  P11  1  0.951  0.755  0.753  1.0
  O  O12  1  0.032  0.305  0.060  1.0
  O  O13  1  0.195  0.066  0.274  1.0
  O  O14  1  0.085  0.399  0.244  1.0
  O  O15  1  0.265  0.032  0.570  1.0
  O  O16  1  0.085  0.224  0.765  1.0
  O  O17  1  0.423  0.041  0.733  1.0
  O  O18  1  0.804  0.116  0.119  1.0
  O  O19  1  0.287  0.594  0.213  1.0
  O  O20  1  0.484  0.344  0.398  1.0
  O  O21  1  0.630  0.512  0.084  1.0
  O  O22  1  0.134  0.764  0.608  1.0
  O  O23  1  0.456  0.670  0.310  1.0
  O  O24  1  0.544  0.346  0.685  1.0
  O  O25  1  0.860  0.237  0.385  1.0
  O  O26  1  0.370  0.504  0.910  1.0
  O  O27  1  0.526  0.674  0.600  1.0
  O  O28  1  0.716  0.424  0.776  1.0
  O  O29  1  0.196  0.881  0.899  1.0
  O  O30  1  0.575  0.957  0.264  1.0
  O  O31  1  0.902  0.769  0.256  1.0
  O  O32  1  0.718  0.953  0.451  1.0
  O  O33  1  0.890  0.619  0.747  1.0
  O  O34  1  0.794  0.939  0.723  1.0
  O  O35  1  0.969  0.697  0.932  1.0
[/CIF]
.
The structure described by LiZr2(PO4)3 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(16), one O(17), one O(20), one O(21), and one O(22) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(16), one O(21), one O(22), one O(23), and one O(6) atom. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(15), one O(18), one O(20), one O(24), one O(3), and one O(8) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to one O(13), one O(14), one O(21), one O(23), one O(6), and one O(9) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Zr site, Zr(3) is bonded to one O(11), one O(12), one O(16), one O(19), one O(2), and one O(4) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the fourth Zr site, Zr(4) is bonded to one O(1), one O(10), one O(17), one O(22), one O(5), and one O(7) atom to form ZrO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(14), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-42°. In the second P site, P(2) is bonded to one O(18), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-39°. In the third P site, P(3) is bonded to one O(10), one O(12), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-38°. In the fourth P site, P(4) is bonded to one O(13), one O(15), one O(16), and one O(17) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-46°. In the fifth P site, P(5) is bonded to one O(19), one O(20), one O(21), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-44°. In the sixth P site, P(6) is bonded to one O(11), one O(22), one O(23), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-50°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one Zr(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Zr(4) and one P(5) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to 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(4) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(6) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to one Zr(2) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a linear geometry to one Zr(2) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Zr(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(1), one Zr(4), and one P(4) atom. In the eighteenth O site, O(18) is bonded in a linear geometry to one Zr(1) and one P(2) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(5) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(1), and one P(5) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Zr(2), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Zr(4), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Li(2), one Zr(2), and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiZr2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.841
_cell_length_b   8.925
_cell_length_c   9.200
_cell_angle_alpha   61.022
_cell_angle_beta   61.388
_cell_angle_gamma   60.947
_symmetry_Int_Tables_number   1
_cell_volume   526.246
_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  0.860  0.619  0.517  1.0
  Li  Li1  1  0.596  0.791  0.743  1.0
  Zr  Zr2  1  0.134  0.644  0.070  1.0
  Zr  Zr3  1  0.637  0.160  0.565  1.0
  Zr  Zr4  1  0.354  0.863  0.427  1.0
  Zr  Zr5  1  0.863  0.352  0.940  1.0
  P  P6  1  0.044  0.252  0.242  1.0
  P  P7  1  0.239  0.047  0.741  1.0
  P  P8  1  0.464  0.530  0.252  1.0
  P  P9  1  0.534  0.485  0.745  1.0
  P  P10  1  0.747  0.953  0.270  1.0
  P  P11  1  0.951  0.755  0.753  1.0
  O  O12  1  0.032  0.305  0.060  1.0
  O  O13  1  0.195  0.066  0.274  1.0
  O  O14  1  0.085  0.399  0.244  1.0
  O  O15  1  0.265  0.032  0.570  1.0
  O  O16  1  0.085  0.224  0.765  1.0
  O  O17  1  0.423  0.041  0.733  1.0
  O  O18  1  0.804  0.116  0.119  1.0
  O  O19  1  0.287  0.594  0.213  1.0
  O  O20  1  0.484  0.344  0.398  1.0
  O  O21  1  0.630  0.512  0.084  1.0
  O  O22  1  0.134  0.764  0.608  1.0
  O  O23  1  0.456  0.670  0.310  1.0
  O  O24  1  0.544  0.346  0.685  1.0
  O  O25  1  0.860  0.237  0.385  1.0
  O  O26  1  0.370  0.504  0.910  1.0
  O  O27  1  0.526  0.674  0.600  1.0
  O  O28  1  0.716  0.424  0.776  1.0
  O  O29  1  0.196  0.881  0.899  1.0
  O  O30  1  0.575  0.957  0.264  1.0
  O  O31  1  0.902  0.769  0.256  1.0
  O  O32  1  0.718  0.953  0.451  1.0
  O  O33  1  0.890  0.619  0.747  1.0
  O  O34  1  0.794  0.939  0.723  1.0
  O  O35  1  0.969  0.697  0.932  1.0
[/CIF]
.