The structure described by LiMo2(PO4)3 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 3-coordinate geometry to one O(10), 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(2), one O(3), one O(6), and one O(7) atom to form MoO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Mo site, Mo(2) is bonded to one O(11), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form MoO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-44°. In the second P site, P(2) is bonded to one O(2), one O(6), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-44°. In the third P site, P(3) is bonded to two equivalent O(1) and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-37°. In the fourth P site, P(4) is bonded to two equivalent O(10) and two equivalent O(11) atoms to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-41°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Mo(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Mo(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(1) atom. is represented by the CIF card [CIF]
data_LiMo2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.807
_cell_length_b   8.807
_cell_length_c   8.813
_cell_angle_alpha   60.715
_cell_angle_beta   60.715
_cell_angle_gamma   60.489
_symmetry_Int_Tables_number   1
_cell_volume   490.370
_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  0.068  0.414  0.762  1.0
  Li  Li1  1  0.586  0.932  0.238  1.0
  Mo  Mo2  1  0.639  0.143  0.825  1.0
  Mo  Mo3  1  0.857  0.361  0.175  1.0
  Mo  Mo4  1  0.142  0.641  0.326  1.0
  Mo  Mo5  1  0.359  0.858  0.674  1.0
  P  P6  1  0.252  0.460  0.995  1.0
  P  P7  1  0.459  0.246  0.502  1.0
  P  P8  1  0.038  0.962  0.500  1.0
  P  P9  1  0.960  0.040  0.000  1.0
  P  P10  1  0.540  0.748  0.005  1.0
  P  P11  1  0.754  0.541  0.498  1.0
  O  O12  1  0.006  0.124  0.325  1.0
  O  O13  1  0.811  0.507  0.318  1.0
  O  O14  1  0.417  0.276  0.996  1.0
  O  O15  1  0.306  0.620  0.822  1.0
  O  O16  1  0.223  0.938  0.502  1.0
  O  O17  1  0.615  0.300  0.330  1.0
  O  O18  1  0.493  0.189  0.682  1.0
  O  O19  1  0.094  0.440  0.984  1.0
  O  O20  1  0.446  0.079  0.496  1.0
  O  O21  1  0.270  0.404  0.515  1.0
  O  O22  1  0.876  0.994  0.675  1.0
  O  O23  1  0.062  0.777  0.498  1.0
  O  O24  1  0.942  0.229  0.994  1.0
  O  O25  1  0.115  0.010  0.824  1.0
  O  O26  1  0.560  0.906  0.016  1.0
  O  O27  1  0.724  0.583  0.004  1.0
  O  O28  1  0.921  0.554  0.504  1.0
  O  O29  1  0.507  0.798  0.827  1.0
  O  O30  1  0.380  0.694  0.178  1.0
  O  O31  1  0.771  0.058  0.006  1.0
  O  O32  1  0.700  0.385  0.670  1.0
  O  O33  1  0.596  0.730  0.485  1.0
  O  O34  1  0.202  0.493  0.173  1.0
  O  O35  1  0.990  0.885  0.176  1.0
[/CIF]
.
The structure described by LiMo2(PO4)3 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 3-coordinate geometry to one O(10), 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(2), one O(3), one O(6), and one O(7) atom to form MoO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Mo site, Mo(2) is bonded to one O(11), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form MoO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-44°. In the second P site, P(2) is bonded to one O(2), one O(6), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-44°. In the third P site, P(3) is bonded to two equivalent O(1) and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-37°. In the fourth P site, P(4) is bonded to two equivalent O(10) and two equivalent O(11) atoms to form PO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with two equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-41°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Mo(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Mo(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mo(2) and one P(1) atom. is represented by the CIF card [CIF]
data_LiMo2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.807
_cell_length_b   8.807
_cell_length_c   8.813
_cell_angle_alpha   60.715
_cell_angle_beta   60.715
_cell_angle_gamma   60.489
_symmetry_Int_Tables_number   1
_cell_volume   490.370
_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  0.068  0.414  0.762  1.0
  Li  Li1  1  0.586  0.932  0.238  1.0
  Mo  Mo2  1  0.639  0.143  0.825  1.0
  Mo  Mo3  1  0.857  0.361  0.175  1.0
  Mo  Mo4  1  0.142  0.641  0.326  1.0
  Mo  Mo5  1  0.359  0.858  0.674  1.0
  P  P6  1  0.252  0.460  0.995  1.0
  P  P7  1  0.459  0.246  0.502  1.0
  P  P8  1  0.038  0.962  0.500  1.0
  P  P9  1  0.960  0.040  0.000  1.0
  P  P10  1  0.540  0.748  0.005  1.0
  P  P11  1  0.754  0.541  0.498  1.0
  O  O12  1  0.006  0.124  0.325  1.0
  O  O13  1  0.811  0.507  0.318  1.0
  O  O14  1  0.417  0.276  0.996  1.0
  O  O15  1  0.306  0.620  0.822  1.0
  O  O16  1  0.223  0.938  0.502  1.0
  O  O17  1  0.615  0.300  0.330  1.0
  O  O18  1  0.493  0.189  0.682  1.0
  O  O19  1  0.094  0.440  0.984  1.0
  O  O20  1  0.446  0.079  0.496  1.0
  O  O21  1  0.270  0.404  0.515  1.0
  O  O22  1  0.876  0.994  0.675  1.0
  O  O23  1  0.062  0.777  0.498  1.0
  O  O24  1  0.942  0.229  0.994  1.0
  O  O25  1  0.115  0.010  0.824  1.0
  O  O26  1  0.560  0.906  0.016  1.0
  O  O27  1  0.724  0.583  0.004  1.0
  O  O28  1  0.921  0.554  0.504  1.0
  O  O29  1  0.507  0.798  0.827  1.0
  O  O30  1  0.380  0.694  0.178  1.0
  O  O31  1  0.771  0.058  0.006  1.0
  O  O32  1  0.700  0.385  0.670  1.0
  O  O33  1  0.596  0.730  0.485  1.0
  O  O34  1  0.202  0.493  0.173  1.0
  O  O35  1  0.990  0.885  0.176  1.0
[/CIF]
.