The structure described by Li3Mo(PO4)2 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Mo(1)O6 octahedra. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(5), one O(6), and two equivalent O(3) atoms. Mo(1) is bonded to one O(1), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form MoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(2)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Mo(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mo(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(3), one Mo(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mo(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.043
_cell_length_b   5.043
_cell_length_c   6.242
_cell_angle_alpha   89.999
_cell_angle_beta   89.999
_cell_angle_gamma   66.903
_symmetry_Int_Tables_number   1
_cell_volume   146.028
_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  0.168  0.668  0.720  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.832  0.332  0.280  1.0
  Mo  Mo3  1  0.500  1.000  0.000  1.0
  O  O4  1  0.752  0.252  0.976  1.0
  O  O5  1  0.257  0.757  0.431  1.0
  O  O6  1  0.248  0.748  0.024  1.0
  O  O7  1  0.743  0.243  0.569  1.0
  O  O8  1  0.258  0.310  0.238  1.0
  O  O9  1  0.810  0.758  0.238  1.0
  O  O10  1  0.190  0.242  0.762  1.0
  O  O11  1  0.742  0.690  0.762  1.0
  P  P12  1  0.850  0.350  0.764  1.0
  P  P13  1  0.150  0.650  0.236  1.0
[/CIF]
.
The structure described by Li3Mo(PO4)2 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Mo(1)O6 octahedra. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(5), one O(6), and two equivalent O(3) atoms. Mo(1) is bonded to one O(1), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form MoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(2)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Mo(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mo(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(3), one Mo(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mo(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.043
_cell_length_b   5.043
_cell_length_c   6.242
_cell_angle_alpha   89.999
_cell_angle_beta   89.999
_cell_angle_gamma   66.903
_symmetry_Int_Tables_number   1
_cell_volume   146.028
_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  0.168  0.668  0.720  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.832  0.332  0.280  1.0
  Mo  Mo3  1  0.500  1.000  0.000  1.0
  O  O4  1  0.752  0.252  0.976  1.0
  O  O5  1  0.257  0.757  0.431  1.0
  O  O6  1  0.248  0.748  0.024  1.0
  O  O7  1  0.743  0.243  0.569  1.0
  O  O8  1  0.258  0.310  0.238  1.0
  O  O9  1  0.810  0.758  0.238  1.0
  O  O10  1  0.190  0.242  0.762  1.0
  O  O11  1  0.742  0.690  0.762  1.0
  P  P12  1  0.850  0.350  0.764  1.0
  P  P13  1  0.150  0.650  0.236  1.0
[/CIF]
.