The material structure described by Li3Sb5(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 see-saw-like geometry to one O(10), one O(17), one O(4), and one O(9) atom. In the second Li site, Li(2) is bonded in a see-saw-like geometry to one O(14), one O(17), one O(6), and one O(9) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(13), one O(15), one O(2), one O(5), and one O(8) atom. There are five inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 5-coordinate geometry to one O(1), one O(14), one O(16), one O(3), and one O(4) atom. In the second Sb site, Sb(2) is bonded to one O(10), one O(12), one O(22), one O(23), and one O(6) atom to form distorted SbO5 square pyramids 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(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Sb site, Sb(3) is bonded in a distorted rectangular see-saw-like geometry to one O(19), one O(24), one O(5), and one O(7) atom. In the fourth Sb site, Sb(4) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(2), one O(20), and one O(8) atom. In the fifth Sb site, Sb(5) is bonded in a distorted rectangular see-saw-like geometry to one O(13), one O(15), one O(18), and one O(21) atom. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Sb(2)O5 square pyramid. In the second P site, P(2) is bonded to one O(18), one O(22), one O(3), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Sb(2)O5 square pyramid. In the third P site, P(3) is bonded to one O(1), one O(10), one O(21), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Sb(2)O5 square pyramid. In the fourth P site, P(4) is bonded in a tetrahedral geometry to one O(11), one O(15), one O(16), and one O(9) atom. In the fifth P site, P(5) is bonded to one O(12), one O(14), one O(19), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Sb(2)O5 square pyramid. In the sixth P site, P(6) is bonded to one O(13), one O(17), one O(23), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Sb(2)O5 square pyramid. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Sb(1) and one P(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Sb(4), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Sb(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Sb(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(3), one Sb(3), and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Sb(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Sb(3) and one P(1) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Li(3), one Sb(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one P(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one Sb(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Sb(4) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Sb(2) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(3), one Sb(5), and one P(6) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one Sb(1), and one P(5) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(3), one Sb(5), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Sb(1) and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one P(6) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one Sb(5) and one P(2) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Sb(3) and one P(5) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Sb(4) and one P(5) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Sb(5) and one P(3) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Sb(2) and one P(2) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Sb(2) and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Sb(3) and one P(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Sb5(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.642
_cell_length_b   8.786
_cell_length_c   8.788
_cell_angle_alpha   108.700
_cell_angle_beta   109.017
_cell_angle_gamma   109.756
_symmetry_Int_Tables_number   1
_cell_volume   519.424
_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  0.010  0.270  0.463  1.0
  Li  Li1  1  0.194  0.215  0.239  1.0
  Li  Li2  1  0.499  0.988  0.781  1.0
  Sb  Sb3  1  0.314  0.487  0.990  1.0
  Sb  Sb4  1  0.506  0.018  0.330  1.0
  Sb  Sb5  1  0.817  0.481  0.996  1.0
  Sb  Sb6  1  0.032  0.847  0.524  1.0
  Sb  Sb7  1  0.655  0.685  0.672  1.0
  P  P8  1  0.371  0.241  0.628  1.0
  P  P9  1  0.128  0.757  0.883  1.0
  P  P10  1  0.865  0.130  0.743  1.0
  P  P11  1  0.248  0.617  0.377  1.0
  P  P12  1  0.624  0.385  0.256  1.0
  P  P13  1  0.750  0.872  0.115  1.0
  O  O14  1  0.074  0.257  0.904  1.0
  O  O15  1  0.335  0.072  0.663  1.0
  O  O16  1  0.150  0.585  0.859  1.0
  O  O17  1  0.240  0.315  0.658  1.0
  O  O18  1  0.736  0.167  0.818  1.0
  O  O19  1  0.356  0.191  0.437  1.0
  O  O20  1  0.580  0.404  0.773  1.0
  O  O21  1  0.164  0.809  0.738  1.0
  O  O22  1  0.162  0.425  0.354  1.0
  O  O23  1  0.837  0.152  0.572  1.0
  O  O24  1  0.102  0.691  0.363  1.0
  O  O25  1  0.655  0.244  0.318  1.0
  O  O26  1  0.657  0.828  0.908  1.0
  O  O27  1  0.426  0.357  0.198  1.0
  O  O28  1  0.433  0.761  0.563  1.0
  O  O29  1  0.290  0.628  0.219  1.0
  O  O30  1  0.931  0.054  0.235  1.0
  O  O31  1  0.926  0.708  0.850  1.0
  O  O32  1  0.659  0.346  0.087  1.0
  O  O33  1  0.776  0.581  0.421  1.0
  O  O34  1  0.833  0.928  0.697  1.0
  O  O35  1  0.272  0.927  0.075  1.0
  O  O36  1  0.591  0.864  0.166  1.0
  O  O37  1  0.779  0.709  0.128  1.0
[/CIF]
.
The material structure described by Li3Sb5(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 see-saw-like geometry to one O(10), one O(17), one O(4), and one O(9) atom. In the second Li site, Li(2) is bonded in a see-saw-like geometry to one O(14), one O(17), one O(6), and one O(9) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(13), one O(15), one O(2), one O(5), and one O(8) atom. There are five inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 5-coordinate geometry to one O(1), one O(14), one O(16), one O(3), and one O(4) atom. In the second Sb site, Sb(2) is bonded to one O(10), one O(12), one O(22), one O(23), and one O(6) atom to form distorted SbO5 square pyramids 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(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Sb site, Sb(3) is bonded in a distorted rectangular see-saw-like geometry to one O(19), one O(24), one O(5), and one O(7) atom. In the fourth Sb site, Sb(4) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(2), one O(20), and one O(8) atom. In the fifth Sb site, Sb(5) is bonded in a distorted rectangular see-saw-like geometry to one O(13), one O(15), one O(18), and one O(21) atom. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Sb(2)O5 square pyramid. In the second P site, P(2) is bonded to one O(18), one O(22), one O(3), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Sb(2)O5 square pyramid. In the third P site, P(3) is bonded to one O(1), one O(10), one O(21), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Sb(2)O5 square pyramid. In the fourth P site, P(4) is bonded in a tetrahedral geometry to one O(11), one O(15), one O(16), and one O(9) atom. In the fifth P site, P(5) is bonded to one O(12), one O(14), one O(19), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Sb(2)O5 square pyramid. In the sixth P site, P(6) is bonded to one O(13), one O(17), one O(23), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Sb(2)O5 square pyramid. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Sb(1) and one P(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Sb(4), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Sb(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Sb(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(3), one Sb(3), and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Sb(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Sb(3) and one P(1) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Li(3), one Sb(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one P(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one Sb(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Sb(4) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Sb(2) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(3), one Sb(5), and one P(6) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one Sb(1), and one P(5) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(3), one Sb(5), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Sb(1) and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one P(6) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one Sb(5) and one P(2) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Sb(3) and one P(5) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Sb(4) and one P(5) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Sb(5) and one P(3) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Sb(2) and one P(2) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Sb(2) and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Sb(3) and one P(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Sb5(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.642
_cell_length_b   8.786
_cell_length_c   8.788
_cell_angle_alpha   108.700
_cell_angle_beta   109.017
_cell_angle_gamma   109.756
_symmetry_Int_Tables_number   1
_cell_volume   519.424
_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  0.010  0.270  0.463  1.0
  Li  Li1  1  0.194  0.215  0.239  1.0
  Li  Li2  1  0.499  0.988  0.781  1.0
  Sb  Sb3  1  0.314  0.487  0.990  1.0
  Sb  Sb4  1  0.506  0.018  0.330  1.0
  Sb  Sb5  1  0.817  0.481  0.996  1.0
  Sb  Sb6  1  0.032  0.847  0.524  1.0
  Sb  Sb7  1  0.655  0.685  0.672  1.0
  P  P8  1  0.371  0.241  0.628  1.0
  P  P9  1  0.128  0.757  0.883  1.0
  P  P10  1  0.865  0.130  0.743  1.0
  P  P11  1  0.248  0.617  0.377  1.0
  P  P12  1  0.624  0.385  0.256  1.0
  P  P13  1  0.750  0.872  0.115  1.0
  O  O14  1  0.074  0.257  0.904  1.0
  O  O15  1  0.335  0.072  0.663  1.0
  O  O16  1  0.150  0.585  0.859  1.0
  O  O17  1  0.240  0.315  0.658  1.0
  O  O18  1  0.736  0.167  0.818  1.0
  O  O19  1  0.356  0.191  0.437  1.0
  O  O20  1  0.580  0.404  0.773  1.0
  O  O21  1  0.164  0.809  0.738  1.0
  O  O22  1  0.162  0.425  0.354  1.0
  O  O23  1  0.837  0.152  0.572  1.0
  O  O24  1  0.102  0.691  0.363  1.0
  O  O25  1  0.655  0.244  0.318  1.0
  O  O26  1  0.657  0.828  0.908  1.0
  O  O27  1  0.426  0.357  0.198  1.0
  O  O28  1  0.433  0.761  0.563  1.0
  O  O29  1  0.290  0.628  0.219  1.0
  O  O30  1  0.931  0.054  0.235  1.0
  O  O31  1  0.926  0.708  0.850  1.0
  O  O32  1  0.659  0.346  0.087  1.0
  O  O33  1  0.776  0.581  0.421  1.0
  O  O34  1  0.833  0.928  0.697  1.0
  O  O35  1  0.272  0.927  0.075  1.0
  O  O36  1  0.591  0.864  0.166  1.0
  O  O37  1  0.779  0.709  0.128  1.0
[/CIF]
.