The crystal structure described by Li4MoP2O9 crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(7), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(5), one O(7), and two equivalent O(6) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(4) atoms. Mo(1) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(5), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second P site, P(2) is bonded to one O(2), one O(3), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(3), and one P(1) atom. In the second O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Mo(1), and one P(2) atom. In the third O site, O(7) is bonded to one Li(1), one Li(2), and two equivalent Mo(1) atoms to form corner-sharing OLi2Mo2 tetrahedra. In the fourth O site, O(1) is bonded in a distorted linear geometry to one Li(2) and one P(1) atom. In the fifth O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Li(4), and one P(2) atom. In the sixth O site, O(3) is bonded in a distorted linear geometry to one Li(1), two equivalent Li(3), and one P(2) atom. In the seventh O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Mo(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li4MoP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.041
_cell_length_b   8.041
_cell_length_c   7.185
_cell_angle_alpha   89.826
_cell_angle_beta   89.826
_cell_angle_gamma   51.906
_symmetry_Int_Tables_number   1
_cell_volume   365.588
_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  0.900  0.900  0.240  1.0
  Li  Li1  1  0.369  0.369  0.691  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Li  Li4  1  0.631  0.631  0.309  1.0
  Li  Li5  1  0.100  0.100  0.760  1.0
  Li  Li6  1  0.769  0.231  0.000  1.0
  Li  Li7  1  0.231  0.769  0.000  1.0
  Mo  Mo8  1  0.000  0.500  0.000  1.0
  Mo  Mo9  1  0.500  0.000  0.000  1.0
  P  P10  1  0.403  0.403  0.243  1.0
  P  P11  1  0.878  0.878  0.699  1.0
  P  P12  1  0.122  0.122  0.301  1.0
  P  P13  1  0.597  0.597  0.757  1.0
  O  O14  1  0.493  0.493  0.752  1.0
  O  O15  1  0.966  0.966  0.818  1.0
  O  O16  1  0.883  0.883  0.489  1.0
  O  O17  1  0.557  0.194  0.120  1.0
  O  O18  1  0.194  0.557  0.120  1.0
  O  O19  1  0.347  0.347  0.424  1.0
  O  O20  1  0.635  0.004  0.751  1.0
  O  O21  1  0.004  0.635  0.751  1.0
  O  O22  1  0.760  0.760  0.130  1.0
  O  O23  1  0.240  0.240  0.870  1.0
  O  O24  1  0.996  0.365  0.249  1.0
  O  O25  1  0.365  0.996  0.249  1.0
  O  O26  1  0.653  0.653  0.576  1.0
  O  O27  1  0.806  0.443  0.880  1.0
  O  O28  1  0.443  0.806  0.880  1.0
  O  O29  1  0.117  0.117  0.511  1.0
  O  O30  1  0.034  0.034  0.182  1.0
  O  O31  1  0.507  0.507  0.248  1.0
[/CIF]
.
The crystal structure described by Li4MoP2O9 crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(7), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(5), one O(7), and two equivalent O(6) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(4) atoms. Mo(1) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(5), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second P site, P(2) is bonded to one O(2), one O(3), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(3), and one P(1) atom. In the second O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Mo(1), and one P(2) atom. In the third O site, O(7) is bonded to one Li(1), one Li(2), and two equivalent Mo(1) atoms to form corner-sharing OLi2Mo2 tetrahedra. In the fourth O site, O(1) is bonded in a distorted linear geometry to one Li(2) and one P(1) atom. In the fifth O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Li(4), and one P(2) atom. In the sixth O site, O(3) is bonded in a distorted linear geometry to one Li(1), two equivalent Li(3), and one P(2) atom. In the seventh O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Mo(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li4MoP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.041
_cell_length_b   8.041
_cell_length_c   7.185
_cell_angle_alpha   89.826
_cell_angle_beta   89.826
_cell_angle_gamma   51.906
_symmetry_Int_Tables_number   1
_cell_volume   365.588
_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  0.900  0.900  0.240  1.0
  Li  Li1  1  0.369  0.369  0.691  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Li  Li4  1  0.631  0.631  0.309  1.0
  Li  Li5  1  0.100  0.100  0.760  1.0
  Li  Li6  1  0.769  0.231  0.000  1.0
  Li  Li7  1  0.231  0.769  0.000  1.0
  Mo  Mo8  1  0.000  0.500  0.000  1.0
  Mo  Mo9  1  0.500  0.000  0.000  1.0
  P  P10  1  0.403  0.403  0.243  1.0
  P  P11  1  0.878  0.878  0.699  1.0
  P  P12  1  0.122  0.122  0.301  1.0
  P  P13  1  0.597  0.597  0.757  1.0
  O  O14  1  0.493  0.493  0.752  1.0
  O  O15  1  0.966  0.966  0.818  1.0
  O  O16  1  0.883  0.883  0.489  1.0
  O  O17  1  0.557  0.194  0.120  1.0
  O  O18  1  0.194  0.557  0.120  1.0
  O  O19  1  0.347  0.347  0.424  1.0
  O  O20  1  0.635  0.004  0.751  1.0
  O  O21  1  0.004  0.635  0.751  1.0
  O  O22  1  0.760  0.760  0.130  1.0
  O  O23  1  0.240  0.240  0.870  1.0
  O  O24  1  0.996  0.365  0.249  1.0
  O  O25  1  0.365  0.996  0.249  1.0
  O  O26  1  0.653  0.653  0.576  1.0
  O  O27  1  0.806  0.443  0.880  1.0
  O  O28  1  0.443  0.806  0.880  1.0
  O  O29  1  0.117  0.117  0.511  1.0
  O  O30  1  0.034  0.034  0.182  1.0
  O  O31  1  0.507  0.507  0.248  1.0
[/CIF]
.