The material structure described by Li3Zr4(PO4)6 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(12), one O(18), and one O(6) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(13), one O(14), one O(19), and one O(8) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(20), one O(22), and one O(7) atom. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(10), one O(13), one O(18), one O(20), 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 second Zr site, Zr(2) is bonded to one O(1), one O(11), one O(17), one O(22), one O(23), 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 third Zr site, Zr(3) is bonded to one O(12), one O(15), one O(16), one O(19), one O(5), 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 fourth Zr site, Zr(4) is bonded to one O(14), one O(2), one O(21), one O(24), one O(3), 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(15), one O(2), 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 21-42°. In the second P site, P(2) is bonded to one O(20), one O(4), one O(7), and one O(8) 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 18-45°. In the third P site, P(3) is bonded to one O(11), one O(12), one O(3), 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 19-41°. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(16), and one O(22) 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 19-44°. In the fifth P site, P(5) is bonded to one O(17), one O(18), one O(21), and one O(5) 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 17-45°. In the sixth P site, P(6) is bonded to one O(10), one O(19), 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 22-42°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(3), one Zr(2), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one Zr(4), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Zr(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Zr(1) 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(6) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Zr(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(1), one Zr(3), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(2), one Zr(1), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one Zr(4), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(1) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(4) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(5) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(2), one Zr(3), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(3), one Zr(1), and one P(2) atom. In the twenty-first O site, O(21) is bonded in a linear geometry to one Zr(4) and one P(5) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Li(3), one Zr(2), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to 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(4) and one P(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Zr4(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.947
_cell_length_b   9.015
_cell_length_c   9.020
_cell_angle_alpha   61.378
_cell_angle_beta   60.407
_cell_angle_gamma   60.261
_symmetry_Int_Tables_number   1
_cell_volume   522.225
_cell_formula_units_Z   1
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  0.449  0.680  0.316  1.0
  Li  Li1  1  0.547  0.322  0.684  1.0
  Li  Li2  1  0.035  0.151  0.856  1.0
  Zr  Zr3  1  0.355  0.361  0.356  1.0
  Zr  Zr4  1  0.138  0.139  0.146  1.0
  Zr  Zr5  1  0.645  0.645  0.636  1.0
  Zr  Zr6  1  0.864  0.856  0.862  1.0
  P  P7  1  0.747  0.466  0.035  1.0
  P  P8  1  0.957  0.249  0.547  1.0
  P  P9  1  0.542  0.955  0.251  1.0
  P  P10  1  0.456  0.048  0.746  1.0
  P  P11  1  0.042  0.753  0.458  1.0
  P  P12  1  0.258  0.531  0.956  1.0
  O  O13  1  0.909  0.285  0.046  1.0
  O  O14  1  0.799  0.623  0.999  1.0
  O  O15  1  0.720  0.941  0.090  1.0
  O  O16  1  0.001  0.196  0.388  1.0
  O  O17  1  0.893  0.687  0.493  1.0
  O  O18  1  0.586  0.455  0.216  1.0
  O  O19  1  0.943  0.093  0.728  1.0
  O  O20  1  0.766  0.399  0.571  1.0
  O  O21  1  0.493  0.112  0.309  1.0
  O  O22  1  0.305  0.502  0.113  1.0
  O  O23  1  0.387  0.971  0.204  1.0
  O  O24  1  0.564  0.771  0.404  1.0
  O  O25  1  0.442  0.228  0.589  1.0
  O  O26  1  0.606  0.023  0.804  1.0
  O  O27  1  0.694  0.503  0.879  1.0
  O  O28  1  0.504  0.888  0.690  1.0
  O  O29  1  0.054  0.914  0.285  1.0
  O  O30  1  0.233  0.603  0.431  1.0
  O  O31  1  0.424  0.537  0.778  1.0
  O  O32  1  0.103  0.311  0.523  1.0
  O  O33  1  0.995  0.804  0.620  1.0
  O  O34  1  0.267  0.069  0.897  1.0
  O  O35  1  0.209  0.371  0.996  1.0
  O  O36  1  0.101  0.712  0.927  1.0
[/CIF]
.
The material structure described by Li3Zr4(PO4)6 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(12), one O(18), and one O(6) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(13), one O(14), one O(19), and one O(8) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(20), one O(22), and one O(7) atom. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(10), one O(13), one O(18), one O(20), 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 second Zr site, Zr(2) is bonded to one O(1), one O(11), one O(17), one O(22), one O(23), 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 third Zr site, Zr(3) is bonded to one O(12), one O(15), one O(16), one O(19), one O(5), 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 fourth Zr site, Zr(4) is bonded to one O(14), one O(2), one O(21), one O(24), one O(3), 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(15), one O(2), 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 21-42°. In the second P site, P(2) is bonded to one O(20), one O(4), one O(7), and one O(8) 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 18-45°. In the third P site, P(3) is bonded to one O(11), one O(12), one O(3), 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 19-41°. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(16), and one O(22) 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 19-44°. In the fifth P site, P(5) is bonded to one O(17), one O(18), one O(21), and one O(5) 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 17-45°. In the sixth P site, P(6) is bonded to one O(10), one O(19), 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 22-42°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(3), one Zr(2), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(4) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one Zr(4), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Zr(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Zr(1) 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(6) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Zr(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(1), one Zr(3), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(2), one Zr(1), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one Zr(4), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(1) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Zr(3) and one P(4) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(5) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(1), one Zr(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(2), one Zr(3), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(3), one Zr(1), and one P(2) atom. In the twenty-first O site, O(21) is bonded in a linear geometry to one Zr(4) and one P(5) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Li(3), one Zr(2), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to 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(4) and one P(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Zr4(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.947
_cell_length_b   9.015
_cell_length_c   9.020
_cell_angle_alpha   61.378
_cell_angle_beta   60.407
_cell_angle_gamma   60.261
_symmetry_Int_Tables_number   1
_cell_volume   522.225
_cell_formula_units_Z   1
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  0.449  0.680  0.316  1.0
  Li  Li1  1  0.547  0.322  0.684  1.0
  Li  Li2  1  0.035  0.151  0.856  1.0
  Zr  Zr3  1  0.355  0.361  0.356  1.0
  Zr  Zr4  1  0.138  0.139  0.146  1.0
  Zr  Zr5  1  0.645  0.645  0.636  1.0
  Zr  Zr6  1  0.864  0.856  0.862  1.0
  P  P7  1  0.747  0.466  0.035  1.0
  P  P8  1  0.957  0.249  0.547  1.0
  P  P9  1  0.542  0.955  0.251  1.0
  P  P10  1  0.456  0.048  0.746  1.0
  P  P11  1  0.042  0.753  0.458  1.0
  P  P12  1  0.258  0.531  0.956  1.0
  O  O13  1  0.909  0.285  0.046  1.0
  O  O14  1  0.799  0.623  0.999  1.0
  O  O15  1  0.720  0.941  0.090  1.0
  O  O16  1  0.001  0.196  0.388  1.0
  O  O17  1  0.893  0.687  0.493  1.0
  O  O18  1  0.586  0.455  0.216  1.0
  O  O19  1  0.943  0.093  0.728  1.0
  O  O20  1  0.766  0.399  0.571  1.0
  O  O21  1  0.493  0.112  0.309  1.0
  O  O22  1  0.305  0.502  0.113  1.0
  O  O23  1  0.387  0.971  0.204  1.0
  O  O24  1  0.564  0.771  0.404  1.0
  O  O25  1  0.442  0.228  0.589  1.0
  O  O26  1  0.606  0.023  0.804  1.0
  O  O27  1  0.694  0.503  0.879  1.0
  O  O28  1  0.504  0.888  0.690  1.0
  O  O29  1  0.054  0.914  0.285  1.0
  O  O30  1  0.233  0.603  0.431  1.0
  O  O31  1  0.424  0.537  0.778  1.0
  O  O32  1  0.103  0.311  0.523  1.0
  O  O33  1  0.995  0.804  0.620  1.0
  O  O34  1  0.267  0.069  0.897  1.0
  O  O35  1  0.209  0.371  0.996  1.0
  O  O36  1  0.101  0.712  0.927  1.0
[/CIF]
.