The crystal structure described by Li3MoP2O9 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(10), one O(14), one O(15), one O(18), and one O(8) atom. In the second Li site, Li(2) is bonded to one O(13), one O(15), one O(17), one O(2), one O(3), and one O(4) atom to form distorted LiO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(12), and one O(13) atom. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one O(18), one O(4), one O(6), and one O(7) atom. In the fifth Li site, Li(5) is bonded to one O(1), one O(16), one O(3), and one O(5) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  an edgeedge with one Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-67°. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(14), one O(5), one O(7), and one O(9) atom. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(10), one O(12), one O(16), one O(18), and one O(6) atom to form MoO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra,  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, and  an edgeedge with one Li(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the second Mo site, Mo(2) is bonded to one O(1), one O(17), one O(18), one O(2), one O(8), and one O(9) atom to form MoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Mo(1)O6 octahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-62°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(15), one O(2), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-46°. In the second P site, P(2) is bonded to one O(11), one O(16), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(2)O6 octahedra, and  a cornercorner with one Li(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the third P site, P(3) is bonded to one O(14), one O(17), one O(3), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-46°. In the fourth P site, P(4) is bonded to one O(10), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Mo(1)O6 octahedra, and  a cornercorner with one Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to one Li(3), one Li(5), one Mo(1), and one Mo(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Mo(2), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Li(5), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(4), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(5), one Li(6), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(4), one Mo(1), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Li(4), one Li(6), and one P(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Mo(2), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(6), one Mo(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one Li(6), one Mo(1), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(3), one Li(6), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(3), one Mo(1), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(6), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(5), one Mo(1), and one P(2) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(2), one Mo(2), and one P(3) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Mo(1), and one Mo(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MoP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.175
_cell_length_b   7.216
_cell_length_c   8.020
_cell_angle_alpha   88.783
_cell_angle_beta   116.233
_cell_angle_gamma   93.060
_symmetry_Int_Tables_number   1
_cell_volume   371.922
_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  0.910  0.749  0.811  1.0
  Li  Li1  1  0.998  0.496  0.502  1.0
  Li  Li2  1  0.410  0.329  0.749  1.0
  Li  Li3  1  0.582  0.666  0.250  1.0
  Li  Li4  1  0.151  0.258  0.190  1.0
  Li  Li5  1  0.770  1.000  0.001  1.0
  Mo  Mo6  1  0.491  0.003  0.490  1.0
  Mo  Mo7  1  0.002  0.996  0.510  1.0
  P  P8  1  0.877  0.296  0.755  1.0
  P  P9  1  0.620  0.242  0.196  1.0
  P  P10  1  0.100  0.703  0.244  1.0
  P  P11  1  0.394  0.756  0.805  1.0
  O  O12  1  0.235  0.108  0.468  1.0
  O  O13  1  0.996  0.230  0.638  1.0
  O  O14  1  0.104  0.495  0.250  1.0
  O  O15  1  0.696  0.426  0.298  1.0
  O  O16  1  0.952  0.196  0.939  1.0
  O  O17  1  0.338  0.784  0.337  1.0
  O  O18  1  0.509  0.760  0.014  1.0
  O  O19  1  0.194  0.882  0.741  1.0
  O  O20  1  0.810  0.106  0.266  1.0
  O  O21  1  0.542  0.870  0.733  1.0
  O  O22  1  0.530  0.238  0.988  1.0
  O  O23  1  0.638  0.229  0.640  1.0
  O  O24  1  0.317  0.573  0.704  1.0
  O  O25  1  0.983  0.803  0.063  1.0
  O  O26  1  0.897  0.504  0.747  1.0
  O  O27  1  0.453  0.146  0.258  1.0
  O  O28  1  0.004  0.759  0.382  1.0
  O  O29  1  0.754  0.898  0.529  1.0
[/CIF]
.
The crystal structure described by Li3MoP2O9 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(10), one O(14), one O(15), one O(18), and one O(8) atom. In the second Li site, Li(2) is bonded to one O(13), one O(15), one O(17), one O(2), one O(3), and one O(4) atom to form distorted LiO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(12), and one O(13) atom. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one O(18), one O(4), one O(6), and one O(7) atom. In the fifth Li site, Li(5) is bonded to one O(1), one O(16), one O(3), and one O(5) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  an edgeedge with one Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-67°. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(14), one O(5), one O(7), and one O(9) atom. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(10), one O(12), one O(16), one O(18), and one O(6) atom to form MoO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra,  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, and  an edgeedge with one Li(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the second Mo site, Mo(2) is bonded to one O(1), one O(17), one O(18), one O(2), one O(8), and one O(9) atom to form MoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Mo(1)O6 octahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-62°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(15), one O(2), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-46°. In the second P site, P(2) is bonded to one O(11), one O(16), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(2)O6 octahedra, and  a cornercorner with one Li(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the third P site, P(3) is bonded to one O(14), one O(17), one O(3), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-46°. In the fourth P site, P(4) is bonded to one O(10), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Mo(1)O6 octahedra, and  a cornercorner with one Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted tetrahedral geometry to one Li(3), one Li(5), one Mo(1), and one Mo(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Mo(2), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Li(5), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(4), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(5), one Li(6), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(4), one Mo(1), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Li(4), one Li(6), and one P(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Mo(2), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(6), one Mo(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one Li(6), one Mo(1), and one P(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(3), one Li(6), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(3), one Mo(1), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(6), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(5), one Mo(1), and one P(2) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(2), one Mo(2), and one P(3) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Mo(1), and one Mo(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MoP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.175
_cell_length_b   7.216
_cell_length_c   8.020
_cell_angle_alpha   88.783
_cell_angle_beta   116.233
_cell_angle_gamma   93.060
_symmetry_Int_Tables_number   1
_cell_volume   371.922
_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  0.910  0.749  0.811  1.0
  Li  Li1  1  0.998  0.496  0.502  1.0
  Li  Li2  1  0.410  0.329  0.749  1.0
  Li  Li3  1  0.582  0.666  0.250  1.0
  Li  Li4  1  0.151  0.258  0.190  1.0
  Li  Li5  1  0.770  1.000  0.001  1.0
  Mo  Mo6  1  0.491  0.003  0.490  1.0
  Mo  Mo7  1  0.002  0.996  0.510  1.0
  P  P8  1  0.877  0.296  0.755  1.0
  P  P9  1  0.620  0.242  0.196  1.0
  P  P10  1  0.100  0.703  0.244  1.0
  P  P11  1  0.394  0.756  0.805  1.0
  O  O12  1  0.235  0.108  0.468  1.0
  O  O13  1  0.996  0.230  0.638  1.0
  O  O14  1  0.104  0.495  0.250  1.0
  O  O15  1  0.696  0.426  0.298  1.0
  O  O16  1  0.952  0.196  0.939  1.0
  O  O17  1  0.338  0.784  0.337  1.0
  O  O18  1  0.509  0.760  0.014  1.0
  O  O19  1  0.194  0.882  0.741  1.0
  O  O20  1  0.810  0.106  0.266  1.0
  O  O21  1  0.542  0.870  0.733  1.0
  O  O22  1  0.530  0.238  0.988  1.0
  O  O23  1  0.638  0.229  0.640  1.0
  O  O24  1  0.317  0.573  0.704  1.0
  O  O25  1  0.983  0.803  0.063  1.0
  O  O26  1  0.897  0.504  0.747  1.0
  O  O27  1  0.453  0.146  0.258  1.0
  O  O28  1  0.004  0.759  0.382  1.0
  O  O29  1  0.754  0.898  0.529  1.0
[/CIF]
.