The material described by Li3Mo(PO4)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) 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(2), one O(3), and two equivalent O(4) atoms. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mo(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Mo(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), 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), two equivalent Li(2), and one P(1) 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   9.107
_cell_length_b   4.992
_cell_length_c   7.930
_cell_angle_alpha   55.026
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   295.447
_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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.144  0.323  0.692  1.0
  Li  Li2  1  0.856  0.677  0.308  1.0
  Li  Li3  1  0.644  0.677  0.808  1.0
  Li  Li4  1  0.356  0.323  0.192  1.0
  Li  Li5  1  0.500  0.000  0.000  1.0
  Mo  Mo6  1  0.000  0.500  0.000  1.0
  Mo  Mo7  1  0.500  0.500  0.500  1.0
  P  P8  1  0.817  0.198  0.776  1.0
  P  P9  1  0.317  0.802  0.724  1.0
  P  P10  1  0.683  0.198  0.276  1.0
  P  P11  1  0.183  0.802  0.224  1.0
  O  O12  1  0.647  0.167  0.756  1.0
  O  O13  1  0.848  0.489  0.795  1.0
  O  O14  1  0.134  0.128  0.021  1.0
  O  O15  1  0.634  0.872  0.479  1.0
  O  O16  1  0.866  0.872  0.979  1.0
  O  O17  1  0.152  0.511  0.205  1.0
  O  O18  1  0.652  0.489  0.295  1.0
  O  O19  1  0.602  0.255  0.090  1.0
  O  O20  1  0.102  0.745  0.410  1.0
  O  O21  1  0.898  0.255  0.590  1.0
  O  O22  1  0.366  0.128  0.521  1.0
  O  O23  1  0.147  0.833  0.744  1.0
  O  O24  1  0.348  0.511  0.705  1.0
  O  O25  1  0.398  0.745  0.910  1.0
  O  O26  1  0.353  0.833  0.244  1.0
  O  O27  1  0.853  0.167  0.256  1.0
[/CIF]
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The material described by Li3Mo(PO4)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) 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(2), one O(3), and two equivalent O(4) atoms. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mo(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Mo(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), 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), two equivalent Li(2), and one P(1) 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   9.107
_cell_length_b   4.992
_cell_length_c   7.930
_cell_angle_alpha   55.026
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   295.447
_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  0.000  0.000  0.500  1.0
  Li  Li1  1  0.144  0.323  0.692  1.0
  Li  Li2  1  0.856  0.677  0.308  1.0
  Li  Li3  1  0.644  0.677  0.808  1.0
  Li  Li4  1  0.356  0.323  0.192  1.0
  Li  Li5  1  0.500  0.000  0.000  1.0
  Mo  Mo6  1  0.000  0.500  0.000  1.0
  Mo  Mo7  1  0.500  0.500  0.500  1.0
  P  P8  1  0.817  0.198  0.776  1.0
  P  P9  1  0.317  0.802  0.724  1.0
  P  P10  1  0.683  0.198  0.276  1.0
  P  P11  1  0.183  0.802  0.224  1.0
  O  O12  1  0.647  0.167  0.756  1.0
  O  O13  1  0.848  0.489  0.795  1.0
  O  O14  1  0.134  0.128  0.021  1.0
  O  O15  1  0.634  0.872  0.479  1.0
  O  O16  1  0.866  0.872  0.979  1.0
  O  O17  1  0.152  0.511  0.205  1.0
  O  O18  1  0.652  0.489  0.295  1.0
  O  O19  1  0.602  0.255  0.090  1.0
  O  O20  1  0.102  0.745  0.410  1.0
  O  O21  1  0.898  0.255  0.590  1.0
  O  O22  1  0.366  0.128  0.521  1.0
  O  O23  1  0.147  0.833  0.744  1.0
  O  O24  1  0.348  0.511  0.705  1.0
  O  O25  1  0.398  0.745  0.910  1.0
  O  O26  1  0.353  0.833  0.244  1.0
  O  O27  1  0.853  0.167  0.256  1.0
[/CIF]
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